Command line
python /home/saxelrod/Repo/projects/chemprop/chemprop/train.py --config_path /home/saxelrod/chemprop_cov_2/models/schnet_feat_feats_no_mpnn_from_prc-auc/config.json --data_path /home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv --dataset_type classification
Args
{'activation': 'ReLU',
 'aggregation': 'mean',
 'aggregation_norm': 100,
 'atom_descriptors': None,
 'atom_descriptors_path': None,
 'atom_descriptors_size': 0,
 'atom_features_size': 0,
 'atom_messages': False,
 'batch_size': 50,
 'bias': False,
 'cache_cutoff': 10000,
 'checkpoint_dir': None,
 'checkpoint_path': None,
 'checkpoint_paths': None,
 'class_balance': True,
 'config_path': '/home/saxelrod/chemprop_cov_2/models/schnet_feat_feats_no_mpnn_from_prc-auc/config.json',
 'crossval_index_dir': None,
 'crossval_index_file': None,
 'crossval_index_sets': None,
 'cuda': True,
 'data_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv',
 'dataset_type': 'classification',
 'depth': 2,
 'device': device(type='cuda', index=1),
 'dropout': 0.0,
 'ensemble_size': 1,
 'epochs': 300,
 'extra_metrics': [],
 'features_generator': None,
 'features_only': True,
 'features_path': ['/home/saxelrod/chemprop_cov_2/features/schnet_feat/train_prc-auc.npz'],
 'features_scaling': False,
 'features_size': None,
 'ffn_hidden_size': 1800,
 'ffn_num_layers': 2,
 'final_lr': 0.0001,
 'folds_file': None,
 'gpu': 1,
 'grad_clip': None,
 'hidden_size': 1800,
 'ignore_columns': None,
 'init_lr': 0.0001,
 'log_frequency': 10,
 'max_data_size': None,
 'max_lr': 0.001,
 'metric': 'prc-auc',
 'metrics': ['prc-auc'],
 'minimize_score': False,
 'mpn_shared': False,
 'multiclass_num_classes': 3,
 'no_cache_mol': False,
 'no_cuda': False,
 'no_features_scaling': True,
 'num_folds': 10,
 'num_lrs': 1,
 'num_tasks': 1,
 'num_workers': 8,
 'number_of_molecules': 1,
 'pytorch_seed': 0,
 'quiet': True,
 'save_dir': '/home/saxelrod/chemprop_cov_2/models/schnet_feat_feats_no_mpnn_from_prc-auc',
 'save_preds': False,
 'save_smiles_splits': False,
 'seed': 0,
 'separate_test_features_path': ['/home/saxelrod/chemprop_cov_2/features/schnet_feat/test_prc-auc.npz'],
 'separate_test_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/test_full.csv',
 'separate_val_features_path': ['/home/saxelrod/chemprop_cov_2/features/schnet_feat/val_prc-auc.npz'],
 'separate_val_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/val_full.csv',
 'show_individual_scores': False,
 'smiles_columns': [None],
 'split_sizes': (0.8, 0.1, 0.1),
 'split_type': 'random',
 'target_columns': None,
 'task_names': ['sars_cov_two_cl_protease_active'],
 'test': False,
 'test_fold_index': None,
 'train_data_size': None,
 'undirected': False,
 'use_input_features': True,
 'val_fold_index': None,
 'warmup_epochs': 2.0}
Loading data
Number of tasks = 1
Fold 0
Splitting data with seed 0
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1200, out_features=1800, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1800, out_features=1, bias=True)
  )
)
Number of parameters = 2,163,601
Moving model to cuda
Epoch 0
Validation prc-auc = 0.303247
Epoch 1
Validation prc-auc = 0.231475
Epoch 2
Validation prc-auc = 0.346666
Epoch 3
Validation prc-auc = 0.433115
Epoch 4
Loss = 6.5053e-01, PNorm = 38.0041, GNorm = 11.5352, lr_0 = 6.5000e-04
Validation prc-auc = 0.476439
Epoch 5
Validation prc-auc = 0.491095
Epoch 6
Validation prc-auc = 0.473585
Epoch 7
Validation prc-auc = 0.437650
Epoch 8
Validation prc-auc = 0.395173
Epoch 9
Loss = 2.7438e-01, PNorm = 38.1295, GNorm = 8.4738, lr_0 = 9.9743e-04
Validation prc-auc = 0.373638
Epoch 10
Validation prc-auc = 0.384494
Epoch 11
Validation prc-auc = 0.334818
Epoch 12
Validation prc-auc = 0.367765
Epoch 13
Validation prc-auc = 0.336820
Epoch 14
Loss = 1.5945e-01, PNorm = 38.2667, GNorm = 4.1423, lr_0 = 9.8890e-04
Validation prc-auc = 0.321219
Epoch 15
Validation prc-auc = 0.300293
Epoch 16
Validation prc-auc = 0.297810
Epoch 17
Validation prc-auc = 0.277320
Epoch 18
Validation prc-auc = 0.309850
Epoch 19
Loss = 1.2718e-01, PNorm = 38.3626, GNorm = 2.4220, lr_0 = 9.8045e-04
Validation prc-auc = 0.315094
Epoch 20
Validation prc-auc = 0.382139
Epoch 21
Validation prc-auc = 0.420739
Epoch 22
Validation prc-auc = 0.405749
Epoch 23
Validation prc-auc = 0.401215
Epoch 24
Loss = 9.3951e-02, PNorm = 38.4406, GNorm = 3.9657, lr_0 = 9.7207e-04
Validation prc-auc = 0.399930
Epoch 25
Validation prc-auc = 0.392564
Epoch 26
Validation prc-auc = 0.392198
Epoch 27
Validation prc-auc = 0.423542
Epoch 28
Validation prc-auc = 0.466977
Epoch 29
Loss = 1.1683e-01, PNorm = 38.5114, GNorm = 0.2483, lr_0 = 9.6376e-04
Validation prc-auc = 0.469686
Epoch 30
Validation prc-auc = 0.460788
Epoch 31
Validation prc-auc = 0.464183
Epoch 32
Validation prc-auc = 0.417005
Epoch 33
Validation prc-auc = 0.420583
Epoch 34
Loss = 2.0071e-02, PNorm = 38.5665, GNorm = 1.0685, lr_0 = 9.5552e-04
Validation prc-auc = 0.416666
Epoch 35
Validation prc-auc = 0.387859
Epoch 36
Validation prc-auc = 0.363940
Epoch 37
Validation prc-auc = 0.271989
Epoch 38
Validation prc-auc = 0.221038
Epoch 39
Loss = 7.4984e-02, PNorm = 38.6060, GNorm = 1.5928, lr_0 = 9.4735e-04
Validation prc-auc = 0.223639
Epoch 40
Validation prc-auc = 0.257296
Epoch 41
Validation prc-auc = 0.261030
Epoch 42
Validation prc-auc = 0.280739
Epoch 43
Validation prc-auc = 0.299974
Epoch 44
Loss = 2.3958e-02, PNorm = 38.6354, GNorm = 1.7839, lr_0 = 9.3925e-04
Validation prc-auc = 0.299940
Epoch 45
Validation prc-auc = 0.303671
Epoch 46
Validation prc-auc = 0.296636
Epoch 47
Validation prc-auc = 0.303067
Epoch 48
Validation prc-auc = 0.315950
Epoch 49
Loss = 8.3809e-03, PNorm = 38.6599, GNorm = 0.4477, lr_0 = 9.3122e-04
Validation prc-auc = 0.316900
Epoch 50
Validation prc-auc = 0.304979
Epoch 51
Validation prc-auc = 0.305526
Epoch 52
Validation prc-auc = 0.312814
Epoch 53
Validation prc-auc = 0.317719
Epoch 54
Loss = 1.1914e-02, PNorm = 38.6819, GNorm = 0.4988, lr_0 = 9.2326e-04
Validation prc-auc = 0.322150
Epoch 55
Validation prc-auc = 0.335986
Epoch 56
Validation prc-auc = 0.395334
Epoch 57
Validation prc-auc = 0.410005
Epoch 58
Validation prc-auc = 0.401952
Epoch 59
Loss = 6.0517e-03, PNorm = 38.6992, GNorm = 0.3168, lr_0 = 9.1537e-04
Validation prc-auc = 0.401716
Epoch 60
Validation prc-auc = 0.407990
Epoch 61
Validation prc-auc = 0.407111
Epoch 62
Validation prc-auc = 0.407044
Epoch 63
Validation prc-auc = 0.406902
Epoch 64
Loss = 6.9789e-02, PNorm = 38.7116, GNorm = 6.8427, lr_0 = 9.0754e-04
Validation prc-auc = 0.357680
Epoch 65
Validation prc-auc = 0.389310
Epoch 66
Validation prc-auc = 0.367678
Epoch 67
Validation prc-auc = 0.405616
Epoch 68
Validation prc-auc = 0.388730
Epoch 69
Loss = 1.1667e-02, PNorm = 38.7299, GNorm = 0.8737, lr_0 = 8.9978e-04
Validation prc-auc = 0.386016
Epoch 70
Validation prc-auc = 0.385555
Epoch 71
Validation prc-auc = 0.387543
Epoch 72
Validation prc-auc = 0.399609
Epoch 73
Validation prc-auc = 0.397158
Epoch 74
Loss = 1.0465e-02, PNorm = 38.7622, GNorm = 0.2260, lr_0 = 8.9209e-04
Validation prc-auc = 0.399305
Epoch 75
Validation prc-auc = 0.384076
Epoch 76
Validation prc-auc = 0.363331
Epoch 77
Validation prc-auc = 0.358979
Epoch 78
Validation prc-auc = 0.390406
Epoch 79
Loss = 7.2353e-03, PNorm = 38.7915, GNorm = 0.5104, lr_0 = 8.8447e-04
Validation prc-auc = 0.411449
Epoch 80
Validation prc-auc = 0.437441
Epoch 81
Validation prc-auc = 0.438802
Epoch 82
Validation prc-auc = 0.443686
Epoch 83
Validation prc-auc = 0.424171
Epoch 84
Loss = 6.3018e-03, PNorm = 38.8087, GNorm = 0.0761, lr_0 = 8.7691e-04
Validation prc-auc = 0.424739
Epoch 85
Validation prc-auc = 0.387476
Epoch 86
Validation prc-auc = 0.380099
Epoch 87
Validation prc-auc = 0.369374
Epoch 88
Validation prc-auc = 0.369362
Epoch 89
Loss = 2.0571e-03, PNorm = 38.8208, GNorm = 0.0253, lr_0 = 8.6941e-04
Validation prc-auc = 0.385067
Epoch 90
Validation prc-auc = 0.421352
Epoch 91
Validation prc-auc = 0.393751
Epoch 92
Validation prc-auc = 0.394217
Epoch 93
Validation prc-auc = 0.393386
Epoch 94
Loss = 1.7168e-03, PNorm = 38.8287, GNorm = 0.0956, lr_0 = 8.6198e-04
Validation prc-auc = 0.393749
Epoch 95
Validation prc-auc = 0.406337
Epoch 96
Validation prc-auc = 0.405352
Epoch 97
Validation prc-auc = 0.405068
Epoch 98
Validation prc-auc = 0.404126
Epoch 99
Loss = 2.3106e-03, PNorm = 38.8364, GNorm = 0.1164, lr_0 = 8.5461e-04
Validation prc-auc = 0.390331
Epoch 100
Validation prc-auc = 0.390236
Epoch 101
Validation prc-auc = 0.390528
Epoch 102
Validation prc-auc = 0.391215
Epoch 103
Validation prc-auc = 0.354304
Epoch 104
Loss = 1.9521e-03, PNorm = 38.8435, GNorm = 0.1751, lr_0 = 8.4730e-04
Validation prc-auc = 0.353255
Epoch 105
Validation prc-auc = 0.353586
Epoch 106
Validation prc-auc = 0.402623
Epoch 107
Validation prc-auc = 0.403282
Epoch 108
Validation prc-auc = 0.403366
Epoch 109
Loss = 4.7270e-03, PNorm = 38.8517, GNorm = 1.0923, lr_0 = 8.4006e-04
Validation prc-auc = 0.403773
Epoch 110
Validation prc-auc = 0.404094
Epoch 111
Validation prc-auc = 0.391400
Epoch 112
Validation prc-auc = 0.386631
Epoch 113
Validation prc-auc = 0.384357
Epoch 114
Loss = 2.9571e-03, PNorm = 38.8611, GNorm = 0.2286, lr_0 = 8.3288e-04
Validation prc-auc = 0.388525
Epoch 115
Validation prc-auc = 0.388273
Epoch 116
Validation prc-auc = 0.393652
Epoch 117
Validation prc-auc = 0.388336
Epoch 118
Validation prc-auc = 0.386775
Epoch 119
Loss = 6.1434e-02, PNorm = 38.8719, GNorm = 0.4021, lr_0 = 8.2576e-04
Validation prc-auc = 0.395052
Epoch 120
Validation prc-auc = 0.389282
Epoch 121
Validation prc-auc = 0.402655
Epoch 122
Validation prc-auc = 0.405341
Epoch 123
Validation prc-auc = 0.403571
Epoch 124
Loss = 9.5821e-03, PNorm = 38.8889, GNorm = 0.1254, lr_0 = 8.1870e-04
Validation prc-auc = 0.389541
Epoch 125
Validation prc-auc = 0.386886
Epoch 126
Validation prc-auc = 0.387163
Epoch 127
Validation prc-auc = 0.388666
Epoch 128
Validation prc-auc = 0.389604
Epoch 129
Loss = 3.0360e-03, PNorm = 38.9040, GNorm = 0.3327, lr_0 = 8.1170e-04
Validation prc-auc = 0.389903
Epoch 130
Validation prc-auc = 0.406871
Epoch 131
Validation prc-auc = 0.406507
Epoch 132
Validation prc-auc = 0.407499
Epoch 133
Validation prc-auc = 0.407543
Epoch 134
Loss = 2.8625e-03, PNorm = 38.9151, GNorm = 0.3670, lr_0 = 8.0476e-04
Validation prc-auc = 0.399612
Epoch 135
Validation prc-auc = 0.384167
Epoch 136
Validation prc-auc = 0.382919
Epoch 137
Validation prc-auc = 0.382069
Epoch 138
Validation prc-auc = 0.395700
Epoch 139
Loss = 9.6930e-04, PNorm = 38.9278, GNorm = 0.0391, lr_0 = 7.9788e-04
Validation prc-auc = 0.402585
Epoch 140
Validation prc-auc = 0.402720
Epoch 141
Validation prc-auc = 0.402580
Epoch 142
Validation prc-auc = 0.404047
Epoch 143
Validation prc-auc = 0.405444
Epoch 144
Loss = 9.5969e-04, PNorm = 38.9383, GNorm = 0.0568, lr_0 = 7.9106e-04
Validation prc-auc = 0.406510
Epoch 145
Validation prc-auc = 0.406780
Epoch 146
Validation prc-auc = 0.406607
Epoch 147
Validation prc-auc = 0.407228
Epoch 148
Validation prc-auc = 0.407801
Epoch 149
Loss = 5.0763e-04, PNorm = 38.9451, GNorm = 0.0323, lr_0 = 7.8430e-04
Validation prc-auc = 0.406843
Epoch 150
Validation prc-auc = 0.407477
Epoch 151
Validation prc-auc = 0.407526
Epoch 152
Validation prc-auc = 0.407939
Epoch 153
Validation prc-auc = 0.408388
Epoch 154
Loss = 1.1605e-03, PNorm = 38.9506, GNorm = 0.0357, lr_0 = 7.7759e-04
Validation prc-auc = 0.406761
Epoch 155
Validation prc-auc = 0.406712
Epoch 156
Validation prc-auc = 0.406689
Epoch 157
Validation prc-auc = 0.406418
Epoch 158
Validation prc-auc = 0.405991
Epoch 159
Loss = 8.1856e-04, PNorm = 38.9546, GNorm = 0.0585, lr_0 = 7.7095e-04
Validation prc-auc = 0.406786
Epoch 160
Validation prc-auc = 0.406686
Epoch 161
Validation prc-auc = 0.406824
Epoch 162
Validation prc-auc = 0.407335
Epoch 163
Validation prc-auc = 0.407735
Epoch 164
Loss = 6.6350e-04, PNorm = 38.9577, GNorm = 0.0236, lr_0 = 7.6436e-04
Validation prc-auc = 0.407553
Epoch 165
Validation prc-auc = 0.407397
Epoch 166
Validation prc-auc = 0.407920
Epoch 167
Validation prc-auc = 0.407728
Epoch 168
Validation prc-auc = 0.407821
Epoch 169
Loss = 4.7209e-04, PNorm = 38.9602, GNorm = 0.0105, lr_0 = 7.5782e-04
Validation prc-auc = 0.407712
Epoch 170
Validation prc-auc = 0.407646
Epoch 171
Validation prc-auc = 0.407821
Epoch 172
Validation prc-auc = 0.407640
Epoch 173
Validation prc-auc = 0.407545
Epoch 174
Loss = 6.6017e-04, PNorm = 38.9629, GNorm = 0.0120, lr_0 = 7.5134e-04
Validation prc-auc = 0.407095
Epoch 175
Validation prc-auc = 0.407231
Epoch 176
Validation prc-auc = 0.407231
Epoch 177
Validation prc-auc = 0.407261
Epoch 178
Validation prc-auc = 0.407261
Epoch 179
Loss = 8.1805e-04, PNorm = 38.9654, GNorm = 0.0241, lr_0 = 7.4492e-04
Validation prc-auc = 0.407575
Epoch 180
Validation prc-auc = 0.407736
Epoch 181
Validation prc-auc = 0.407736
Epoch 182
Validation prc-auc = 0.407736
Epoch 183
Validation prc-auc = 0.408002
Epoch 184
Loss = 5.9442e-04, PNorm = 38.9679, GNorm = 0.0223, lr_0 = 7.3855e-04
Validation prc-auc = 0.408270
Epoch 185
Validation prc-auc = 0.408583
Epoch 186
Validation prc-auc = 0.408845
Epoch 187
Validation prc-auc = 0.409005
Epoch 188
Validation prc-auc = 0.409005
Epoch 189
Loss = 6.9945e-04, PNorm = 38.9706, GNorm = 0.0161, lr_0 = 7.3224e-04
Validation prc-auc = 0.410054
Epoch 190
Validation prc-auc = 0.410220
Epoch 191
Validation prc-auc = 0.410152
Epoch 192
Validation prc-auc = 0.410021
Epoch 193
Validation prc-auc = 0.410021
Epoch 194
Loss = 4.9721e-04, PNorm = 38.9736, GNorm = 0.0158, lr_0 = 7.2598e-04
Validation prc-auc = 0.409956
Epoch 195
Validation prc-auc = 0.408869
Epoch 196
Validation prc-auc = 0.408687
Epoch 197
Validation prc-auc = 0.408478
Epoch 198
Validation prc-auc = 0.408478
Epoch 199
Loss = 4.8152e-04, PNorm = 38.9766, GNorm = 0.0119, lr_0 = 7.1977e-04
Validation prc-auc = 0.408198
Epoch 200
Validation prc-auc = 0.408135
Epoch 201
Validation prc-auc = 0.408306
Epoch 202
Validation prc-auc = 0.408408
Epoch 203
Validation prc-auc = 0.408003
Epoch 204
Loss = 5.3933e-04, PNorm = 38.9797, GNorm = 0.0114, lr_0 = 7.1362e-04
Validation prc-auc = 0.408306
Epoch 205
Validation prc-auc = 0.407158
Epoch 206
Validation prc-auc = 0.408156
Epoch 207
Validation prc-auc = 0.408156
Epoch 208
Validation prc-auc = 0.408332
Epoch 209
Loss = 4.5378e-04, PNorm = 38.9824, GNorm = 0.0102, lr_0 = 7.0752e-04
Validation prc-auc = 0.408332
Epoch 210
Validation prc-auc = 0.408586
Epoch 211
Validation prc-auc = 0.408796
Epoch 212
Validation prc-auc = 0.408796
Epoch 213
Validation prc-auc = 0.409777
Epoch 214
Loss = 4.4677e-04, PNorm = 38.9849, GNorm = 0.0403, lr_0 = 7.0147e-04
Validation prc-auc = 0.408586
Epoch 215
Validation prc-auc = 0.408239
Epoch 216
Validation prc-auc = 0.408239
Epoch 217
Validation prc-auc = 0.408345
Epoch 218
Validation prc-auc = 0.408345
Epoch 219
Loss = 3.9157e-04, PNorm = 38.9876, GNorm = 0.0116, lr_0 = 6.9548e-04
Validation prc-auc = 0.408345
Epoch 220
Validation prc-auc = 0.408345
Epoch 221
Validation prc-auc = 0.408410
Epoch 222
Validation prc-auc = 0.408239
Epoch 223
Validation prc-auc = 0.408239
Epoch 224
Loss = 4.6540e-04, PNorm = 38.9901, GNorm = 0.0134, lr_0 = 6.8953e-04
Validation prc-auc = 0.408239
Epoch 225
Validation prc-auc = 0.408135
Epoch 226
Validation prc-auc = 0.408135
Epoch 227
Validation prc-auc = 0.408135
Epoch 228
Validation prc-auc = 0.408239
Epoch 229
Loss = 3.9671e-04, PNorm = 38.9924, GNorm = 0.0119, lr_0 = 6.8364e-04
Validation prc-auc = 0.408135
Epoch 230
Validation prc-auc = 0.408408
Epoch 231
Validation prc-auc = 0.408511
Epoch 232
Validation prc-auc = 0.408511
Epoch 233
Validation prc-auc = 0.408511
Epoch 234
Loss = 4.9862e-04, PNorm = 38.9951, GNorm = 0.0112, lr_0 = 6.7779e-04
Validation prc-auc = 0.408448
Epoch 235
Validation prc-auc = 0.408555
Epoch 236
Validation prc-auc = 0.409536
Epoch 237
Validation prc-auc = 0.409536
Epoch 238
Validation prc-auc = 0.409536
Epoch 239
Loss = 4.7648e-04, PNorm = 38.9979, GNorm = 0.0173, lr_0 = 6.7200e-04
Validation prc-auc = 0.409536
Epoch 240
Validation prc-auc = 0.409536
Epoch 241
Validation prc-auc = 0.409430
Epoch 242
Validation prc-auc = 0.409430
Epoch 243
Validation prc-auc = 0.408135
Epoch 244
Loss = 3.4731e-04, PNorm = 39.0007, GNorm = 0.0119, lr_0 = 6.6625e-04
Validation prc-auc = 0.408135
Epoch 245
Validation prc-auc = 0.408034
Epoch 246
Validation prc-auc = 0.407935
Epoch 247
Validation prc-auc = 0.407637
Epoch 248
Validation prc-auc = 0.407443
Epoch 249
Loss = 4.8802e-04, PNorm = 39.0038, GNorm = 0.0094, lr_0 = 6.6056e-04
Validation prc-auc = 0.407443
Epoch 250
Validation prc-auc = 0.407443
Epoch 251
Validation prc-auc = 0.407539
Epoch 252
Validation prc-auc = 0.407539
Epoch 253
Validation prc-auc = 0.407539
Epoch 254
Loss = 2.7258e-04, PNorm = 39.0064, GNorm = 0.0109, lr_0 = 6.5491e-04
Validation prc-auc = 0.407539
Epoch 255
Validation prc-auc = 0.407539
Epoch 256
Validation prc-auc = 0.407539
Epoch 257
Validation prc-auc = 0.407539
Epoch 258
Validation prc-auc = 0.407443
Epoch 259
Loss = 4.0863e-04, PNorm = 39.0087, GNorm = 0.0087, lr_0 = 6.4931e-04
Validation prc-auc = 0.407443
Epoch 260
Validation prc-auc = 0.407443
Epoch 261
Validation prc-auc = 0.407443
Epoch 262
Validation prc-auc = 0.407443
Epoch 263
Validation prc-auc = 0.407443
Epoch 264
Loss = 4.3261e-04, PNorm = 39.0112, GNorm = 0.0125, lr_0 = 6.4376e-04
Validation prc-auc = 0.407637
Epoch 265
Validation prc-auc = 0.407564
Epoch 266
Validation prc-auc = 0.407564
Epoch 267
Validation prc-auc = 0.407734
Epoch 268
Validation prc-auc = 0.407935
Epoch 269
Loss = 3.5125e-04, PNorm = 39.0137, GNorm = 0.0103, lr_0 = 6.3826e-04
Validation prc-auc = 0.407935
Epoch 270
Validation prc-auc = 0.407935
Epoch 271
Validation prc-auc = 0.407935
Epoch 272
Validation prc-auc = 0.407935
Epoch 273
Validation prc-auc = 0.407765
Epoch 274
Loss = 4.3196e-04, PNorm = 39.0164, GNorm = 0.0106, lr_0 = 6.3280e-04
Validation prc-auc = 0.407765
Epoch 275
Validation prc-auc = 0.407765
Epoch 276
Validation prc-auc = 0.407765
Epoch 277
Validation prc-auc = 0.407703
Epoch 278
Validation prc-auc = 0.407703
Epoch 279
Loss = 4.2142e-04, PNorm = 39.0193, GNorm = 0.0241, lr_0 = 6.2739e-04
Validation prc-auc = 0.407703
Epoch 280
Validation prc-auc = 0.407703
Epoch 281
Validation prc-auc = 0.407703
Epoch 282
Validation prc-auc = 0.407703
Epoch 283
Validation prc-auc = 0.407703
Epoch 284
Loss = 4.8743e-04, PNorm = 39.0216, GNorm = 0.0293, lr_0 = 6.2203e-04
Validation prc-auc = 0.407703
Epoch 285
Validation prc-auc = 0.407642
Epoch 286
Validation prc-auc = 0.407642
Epoch 287
Validation prc-auc = 0.407450
Epoch 288
Validation prc-auc = 0.407450
Epoch 289
Loss = 4.3664e-04, PNorm = 39.0246, GNorm = 0.0144, lr_0 = 6.1671e-04
Validation prc-auc = 0.407450
Epoch 290
Validation prc-auc = 0.407478
Epoch 291
Validation prc-auc = 0.407381
Epoch 292
Validation prc-auc = 0.406985
Epoch 293
Validation prc-auc = 0.406985
Epoch 294
Loss = 2.5722e-04, PNorm = 39.0272, GNorm = 0.0089, lr_0 = 6.1144e-04
Validation prc-auc = 0.407350
Epoch 295
Validation prc-auc = 0.407350
Epoch 296
Validation prc-auc = 0.407508
Epoch 297
Validation prc-auc = 0.407508
Epoch 298
Validation prc-auc = 0.407508
Epoch 299
Loss = 4.0404e-04, PNorm = 39.0296, GNorm = 0.0096, lr_0 = 6.0621e-04
Validation prc-auc = 0.407508
Model 0 best validation prc-auc = 0.491095 on epoch 5
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.520706
Ensemble test prc-auc = 0.520706
Fold 1
Splitting data with seed 1
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1200, out_features=1800, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1800, out_features=1, bias=True)
  )
)
Number of parameters = 2,163,601
Moving model to cuda
Epoch 0
Validation prc-auc = 0.328706
Epoch 1
Validation prc-auc = 0.313116
Epoch 2
Validation prc-auc = 0.408877
Epoch 3
Validation prc-auc = 0.461458
Epoch 4
Loss = 8.5561e-01, PNorm = 38.0038, GNorm = 16.7224, lr_0 = 6.5000e-04
Validation prc-auc = 0.512526
Epoch 5
Validation prc-auc = 0.539689
Epoch 6
Validation prc-auc = 0.495144
Epoch 7
Validation prc-auc = 0.492782
Epoch 8
Validation prc-auc = 0.479373
Epoch 9
Loss = 4.5623e-01, PNorm = 38.1291, GNorm = 12.3321, lr_0 = 9.9743e-04
Validation prc-auc = 0.500068
Epoch 10
Validation prc-auc = 0.456425
Epoch 11
Validation prc-auc = 0.450652
Epoch 12
Validation prc-auc = 0.454807
Epoch 13
Validation prc-auc = 0.472646
Epoch 14
Loss = 3.1429e-01, PNorm = 38.2678, GNorm = 4.4295, lr_0 = 9.8890e-04
Validation prc-auc = 0.437973
Epoch 15
Validation prc-auc = 0.434770
Epoch 16
Validation prc-auc = 0.417099
Epoch 17
Validation prc-auc = 0.420778
Epoch 18
Validation prc-auc = 0.356652
Epoch 19
Loss = 9.1202e-02, PNorm = 38.3706, GNorm = 3.1262, lr_0 = 9.8045e-04
Validation prc-auc = 0.338703
Epoch 20
Validation prc-auc = 0.309714
Epoch 21
Validation prc-auc = 0.291543
Epoch 22
Validation prc-auc = 0.291387
Epoch 23
Validation prc-auc = 0.276073
Epoch 24
Loss = 9.4205e-02, PNorm = 38.4425, GNorm = 7.4822, lr_0 = 9.7207e-04
Validation prc-auc = 0.336588
Epoch 25
Validation prc-auc = 0.351059
Epoch 26
Validation prc-auc = 0.342544
Epoch 27
Validation prc-auc = 0.292655
Epoch 28
Validation prc-auc = 0.307417
Epoch 29
Loss = 9.6244e-02, PNorm = 38.5049, GNorm = 2.2421, lr_0 = 9.6376e-04
Validation prc-auc = 0.297569
Epoch 30
Validation prc-auc = 0.378985
Epoch 31
Validation prc-auc = 0.384296
Epoch 32
Validation prc-auc = 0.383636
Epoch 33
Validation prc-auc = 0.420149
Epoch 34
Loss = 2.8412e-02, PNorm = 38.5550, GNorm = 0.6749, lr_0 = 9.5552e-04
Validation prc-auc = 0.421579
Epoch 35
Validation prc-auc = 0.416534
Epoch 36
Validation prc-auc = 0.412425
Epoch 37
Validation prc-auc = 0.403984
Epoch 38
Validation prc-auc = 0.408825
Epoch 39
Loss = 1.6165e-01, PNorm = 38.5905, GNorm = 0.9076, lr_0 = 9.4735e-04
Validation prc-auc = 0.407334
Epoch 40
Validation prc-auc = 0.406496
Epoch 41
Validation prc-auc = 0.381066
Epoch 42
Validation prc-auc = 0.377178
Epoch 43
Validation prc-auc = 0.364247
Epoch 44
Loss = 1.2685e-02, PNorm = 38.6204, GNorm = 0.7420, lr_0 = 9.3925e-04
Validation prc-auc = 0.370066
Epoch 45
Validation prc-auc = 0.377672
Epoch 46
Validation prc-auc = 0.403032
Epoch 47
Validation prc-auc = 0.391779
Epoch 48
Validation prc-auc = 0.354230
Epoch 49
Loss = 1.3260e-02, PNorm = 38.6467, GNorm = 0.7466, lr_0 = 9.3122e-04
Validation prc-auc = 0.360556
Epoch 50
Validation prc-auc = 0.357280
Epoch 51
Validation prc-auc = 0.356722
Epoch 52
Validation prc-auc = 0.355441
Epoch 53
Validation prc-auc = 0.354624
Epoch 54
Loss = 1.0077e-02, PNorm = 38.6671, GNorm = 0.6213, lr_0 = 9.2326e-04
Validation prc-auc = 0.354265
Epoch 55
Validation prc-auc = 0.355388
Epoch 56
Validation prc-auc = 0.348723
Epoch 57
Validation prc-auc = 0.401194
Epoch 58
Validation prc-auc = 0.394186
Epoch 59
Loss = 5.6144e-02, PNorm = 38.6864, GNorm = 0.1811, lr_0 = 9.1537e-04
Validation prc-auc = 0.327026
Epoch 60
Validation prc-auc = 0.321335
Epoch 61
Validation prc-auc = 0.321492
Epoch 62
Validation prc-auc = 0.332416
Epoch 63
Validation prc-auc = 0.342725
Epoch 64
Loss = 1.0789e-02, PNorm = 38.7100, GNorm = 0.5867, lr_0 = 9.0754e-04
Validation prc-auc = 0.333203
Epoch 65
Validation prc-auc = 0.380803
Epoch 66
Validation prc-auc = 0.378046
Epoch 67
Validation prc-auc = 0.382563
Epoch 68
Validation prc-auc = 0.381726
Epoch 69
Loss = 5.3035e-03, PNorm = 38.7283, GNorm = 0.1385, lr_0 = 8.9978e-04
Validation prc-auc = 0.386445
Epoch 70
Validation prc-auc = 0.395660
Epoch 71
Validation prc-auc = 0.404055
Epoch 72
Validation prc-auc = 0.390564
Epoch 73
Validation prc-auc = 0.381763
Epoch 74
Loss = 9.0014e-03, PNorm = 38.7427, GNorm = 0.7796, lr_0 = 8.9209e-04
Validation prc-auc = 0.385196
Epoch 75
Validation prc-auc = 0.394254
Epoch 76
Validation prc-auc = 0.401739
Epoch 77
Validation prc-auc = 0.407130
Epoch 78
Validation prc-auc = 0.406260
Epoch 79
Loss = 3.4409e-03, PNorm = 38.7552, GNorm = 0.2175, lr_0 = 8.8447e-04
Validation prc-auc = 0.403804
Epoch 80
Validation prc-auc = 0.404146
Epoch 81
Validation prc-auc = 0.402621
Epoch 82
Validation prc-auc = 0.402728
Epoch 83
Validation prc-auc = 0.402292
Epoch 84
Loss = 4.7972e-03, PNorm = 38.7670, GNorm = 0.0640, lr_0 = 8.7691e-04
Validation prc-auc = 0.403069
Epoch 85
Validation prc-auc = 0.403541
Epoch 86
Validation prc-auc = 0.402711
Epoch 87
Validation prc-auc = 0.402933
Epoch 88
Validation prc-auc = 0.403131
Epoch 89
Loss = 2.7697e-03, PNorm = 38.7767, GNorm = 0.0826, lr_0 = 8.6941e-04
Validation prc-auc = 0.403213
Epoch 90
Validation prc-auc = 0.403995
Epoch 91
Validation prc-auc = 0.404538
Epoch 92
Validation prc-auc = 0.404949
Epoch 93
Validation prc-auc = 0.354381
Epoch 94
Loss = 2.7150e-03, PNorm = 38.7839, GNorm = 0.1856, lr_0 = 8.6198e-04
Validation prc-auc = 0.354636
Epoch 95
Validation prc-auc = 0.354799
Epoch 96
Validation prc-auc = 0.354668
Epoch 97
Validation prc-auc = 0.354623
Epoch 98
Validation prc-auc = 0.354049
Epoch 99
Loss = 2.2048e-03, PNorm = 38.7904, GNorm = 0.1124, lr_0 = 8.5461e-04
Validation prc-auc = 0.396561
Epoch 100
Validation prc-auc = 0.403688
Epoch 101
Validation prc-auc = 0.354681
Epoch 102
Validation prc-auc = 0.354818
Epoch 103
Validation prc-auc = 0.403615
Epoch 104
Loss = 2.6292e-02, PNorm = 38.7995, GNorm = 0.2834, lr_0 = 8.4730e-04
Validation prc-auc = 0.387966
Epoch 105
Validation prc-auc = 0.404317
Epoch 106
Validation prc-auc = 0.402826
Epoch 107
Validation prc-auc = 0.403293
Epoch 108
Validation prc-auc = 0.405428
Epoch 109
Loss = 8.4031e-03, PNorm = 38.8212, GNorm = 0.1607, lr_0 = 8.4006e-04
Validation prc-auc = 0.380402
Epoch 110
Validation prc-auc = 0.376360
Epoch 111
Validation prc-auc = 0.378590
Epoch 112
Validation prc-auc = 0.381000
Epoch 113
Validation prc-auc = 0.402971
Epoch 114
Loss = 2.1421e-02, PNorm = 38.8416, GNorm = 1.6200, lr_0 = 8.3288e-04
Validation prc-auc = 0.374725
Epoch 115
Validation prc-auc = 0.375407
Epoch 116
Validation prc-auc = 0.373821
Epoch 117
Validation prc-auc = 0.374326
Epoch 118
Validation prc-auc = 0.405910
Epoch 119
Loss = 1.3735e-02, PNorm = 38.8556, GNorm = 0.9985, lr_0 = 8.2576e-04
Validation prc-auc = 0.380425
Epoch 120
Validation prc-auc = 0.382603
Epoch 121
Validation prc-auc = 0.395936
Epoch 122
Validation prc-auc = 0.407567
Epoch 123
Validation prc-auc = 0.408000
Epoch 124
Loss = 9.0588e-03, PNorm = 38.8747, GNorm = 0.8712, lr_0 = 8.1870e-04
Validation prc-auc = 0.361660
Epoch 125
Validation prc-auc = 0.359077
Epoch 126
Validation prc-auc = 0.356763
Epoch 127
Validation prc-auc = 0.356309
Epoch 128
Validation prc-auc = 0.356191
Epoch 129
Loss = 3.4758e-03, PNorm = 38.8966, GNorm = 0.2106, lr_0 = 8.1170e-04
Validation prc-auc = 0.356054
Epoch 130
Validation prc-auc = 0.355404
Epoch 131
Validation prc-auc = 0.356679
Epoch 132
Validation prc-auc = 0.340007
Epoch 133
Validation prc-auc = 0.391008
Epoch 134
Loss = 1.8072e-03, PNorm = 38.9136, GNorm = 0.1099, lr_0 = 8.0476e-04
Validation prc-auc = 0.386446
Epoch 135
Validation prc-auc = 0.387272
Epoch 136
Validation prc-auc = 0.384524
Epoch 137
Validation prc-auc = 0.384866
Epoch 138
Validation prc-auc = 0.384703
Epoch 139
Loss = 8.8997e-03, PNorm = 38.9270, GNorm = 1.5142, lr_0 = 7.9788e-04
Validation prc-auc = 0.389199
Epoch 140
Validation prc-auc = 0.387706
Epoch 141
Validation prc-auc = 0.386555
Epoch 142
Validation prc-auc = 0.391601
Epoch 143
Validation prc-auc = 0.401222
Epoch 144
Loss = 9.5114e-03, PNorm = 38.9397, GNorm = 0.8445, lr_0 = 7.9106e-04
Validation prc-auc = 0.349334
Epoch 145
Validation prc-auc = 0.380879
Epoch 146
Validation prc-auc = 0.381698
Epoch 147
Validation prc-auc = 0.380376
Epoch 148
Validation prc-auc = 0.380165
Epoch 149
Loss = 1.9911e-01, PNorm = 38.9612, GNorm = 8.1944, lr_0 = 7.8430e-04
Validation prc-auc = 0.329364
Epoch 150
Validation prc-auc = 0.345067
Epoch 151
Validation prc-auc = 0.331169
Epoch 152
Validation prc-auc = 0.387348
Epoch 153
Validation prc-auc = 0.422647
Epoch 154
Loss = 1.8780e-03, PNorm = 39.0068, GNorm = 0.0811, lr_0 = 7.7759e-04
Validation prc-auc = 0.428840
Epoch 155
Validation prc-auc = 0.422403
Epoch 156
Validation prc-auc = 0.410698
Epoch 157
Validation prc-auc = 0.412588
Epoch 158
Validation prc-auc = 0.372970
Epoch 159
Loss = 1.2747e-03, PNorm = 39.0546, GNorm = 0.0404, lr_0 = 7.7095e-04
Validation prc-auc = 0.371199
Epoch 160
Validation prc-auc = 0.371020
Epoch 161
Validation prc-auc = 0.371976
Epoch 162
Validation prc-auc = 0.386546
Epoch 163
Validation prc-auc = 0.401627
Epoch 164
Loss = 2.1909e-01, PNorm = 39.1099, GNorm = 7.9811, lr_0 = 7.6436e-04
Validation prc-auc = 0.384396
Epoch 165
Validation prc-auc = 0.378804
Epoch 166
Validation prc-auc = 0.370588
Epoch 167
Validation prc-auc = 0.372370
Epoch 168
Validation prc-auc = 0.352535
Epoch 169
Loss = 1.8734e-02, PNorm = 39.1760, GNorm = 0.3512, lr_0 = 7.5782e-04
Validation prc-auc = 0.352789
Epoch 170
Validation prc-auc = 0.359866
Epoch 171
Validation prc-auc = 0.361227
Epoch 172
Validation prc-auc = 0.378532
Epoch 173
Validation prc-auc = 0.401534
Epoch 174
Loss = 3.2745e-03, PNorm = 39.2249, GNorm = 0.2076, lr_0 = 7.5134e-04
Validation prc-auc = 0.400374
Epoch 175
Validation prc-auc = 0.405199
Epoch 176
Validation prc-auc = 0.397195
Epoch 177
Validation prc-auc = 0.395493
Epoch 178
Validation prc-auc = 0.395416
Epoch 179
Loss = 3.9402e-03, PNorm = 39.2562, GNorm = 0.3429, lr_0 = 7.4492e-04
Validation prc-auc = 0.389741
Epoch 180
Validation prc-auc = 0.390867
Epoch 181
Validation prc-auc = 0.365447
Epoch 182
Validation prc-auc = 0.363017
Epoch 183
Validation prc-auc = 0.360381
Epoch 184
Loss = 3.0224e-02, PNorm = 39.2888, GNorm = 0.7592, lr_0 = 7.3855e-04
Validation prc-auc = 0.370498
Epoch 185
Validation prc-auc = 0.379962
Epoch 186
Validation prc-auc = 0.388781
Epoch 187
Validation prc-auc = 0.403845
Epoch 188
Validation prc-auc = 0.399069
Epoch 189
Loss = 3.1306e-03, PNorm = 39.3149, GNorm = 0.1252, lr_0 = 7.3224e-04
Validation prc-auc = 0.416946
Epoch 190
Validation prc-auc = 0.415350
Epoch 191
Validation prc-auc = 0.397519
Epoch 192
Validation prc-auc = 0.370890
Epoch 193
Validation prc-auc = 0.362218
Epoch 194
Loss = 1.9439e-02, PNorm = 39.3393, GNorm = 1.7542, lr_0 = 7.2598e-04
Validation prc-auc = 0.376415
Epoch 195
Validation prc-auc = 0.376743
Epoch 196
Validation prc-auc = 0.378327
Epoch 197
Validation prc-auc = 0.398336
Epoch 198
Validation prc-auc = 0.396072
Epoch 199
Loss = 1.2360e-03, PNorm = 39.3593, GNorm = 0.0234, lr_0 = 7.1977e-04
Validation prc-auc = 0.415461
Epoch 200
Validation prc-auc = 0.412322
Epoch 201
Validation prc-auc = 0.411147
Epoch 202
Validation prc-auc = 0.400087
Epoch 203
Validation prc-auc = 0.400267
Epoch 204
Loss = 1.1029e-03, PNorm = 39.3702, GNorm = 0.1377, lr_0 = 7.1362e-04
Validation prc-auc = 0.390896
Epoch 205
Validation prc-auc = 0.391973
Epoch 206
Validation prc-auc = 0.401697
Epoch 207
Validation prc-auc = 0.382718
Epoch 208
Validation prc-auc = 0.384794
Epoch 209
Loss = 1.5349e-03, PNorm = 39.3793, GNorm = 0.1245, lr_0 = 7.0752e-04
Validation prc-auc = 0.384741
Epoch 210
Validation prc-auc = 0.386393
Epoch 211
Validation prc-auc = 0.386633
Epoch 212
Validation prc-auc = 0.388253
Epoch 213
Validation prc-auc = 0.391951
Epoch 214
Loss = 6.8825e-04, PNorm = 39.3863, GNorm = 0.0408, lr_0 = 7.0147e-04
Validation prc-auc = 0.391863
Epoch 215
Validation prc-auc = 0.391827
Epoch 216
Validation prc-auc = 0.391693
Epoch 217
Validation prc-auc = 0.400280
Epoch 218
Validation prc-auc = 0.401034
Epoch 219
Loss = 7.7044e-04, PNorm = 39.3916, GNorm = 0.0264, lr_0 = 6.9548e-04
Validation prc-auc = 0.402878
Epoch 220
Validation prc-auc = 0.378931
Epoch 221
Validation prc-auc = 0.332121
Epoch 222
Validation prc-auc = 0.334048
Epoch 223
Validation prc-auc = 0.343899
Epoch 224
Loss = 1.6369e-03, PNorm = 39.4146, GNorm = 0.0167, lr_0 = 6.8953e-04
Validation prc-auc = 0.400447
Epoch 225
Validation prc-auc = 0.420309
Epoch 226
Validation prc-auc = 0.416054
Epoch 227
Validation prc-auc = 0.391754
Epoch 228
Validation prc-auc = 0.379337
Epoch 229
Loss = 1.2676e-03, PNorm = 39.4370, GNorm = 0.0408, lr_0 = 6.8364e-04
Validation prc-auc = 0.393552
Epoch 230
Validation prc-auc = 0.392601
Epoch 231
Validation prc-auc = 0.387454
Epoch 232
Validation prc-auc = 0.381448
Epoch 233
Validation prc-auc = 0.379657
Epoch 234
Loss = 2.2604e-03, PNorm = 39.4535, GNorm = 0.0556, lr_0 = 6.7779e-04
Validation prc-auc = 0.376213
Epoch 235
Validation prc-auc = 0.377262
Epoch 236
Validation prc-auc = 0.377543
Epoch 237
Validation prc-auc = 0.383560
Epoch 238
Validation prc-auc = 0.403472
Epoch 239
Loss = 2.3193e-03, PNorm = 39.4740, GNorm = 0.1644, lr_0 = 6.7200e-04
Validation prc-auc = 0.405513
Epoch 240
Validation prc-auc = 0.412206
Epoch 241
Validation prc-auc = 0.342544
Epoch 242
Validation prc-auc = 0.350065
Epoch 243
Validation prc-auc = 0.355333
Epoch 244
Loss = 1.0064e-03, PNorm = 39.4933, GNorm = 0.0929, lr_0 = 6.6625e-04
Validation prc-auc = 0.354872
Epoch 245
Validation prc-auc = 0.354592
Epoch 246
Validation prc-auc = 0.431940
Epoch 247
Validation prc-auc = 0.431872
Epoch 248
Validation prc-auc = 0.431562
Epoch 249
Loss = 3.6804e-04, PNorm = 39.5048, GNorm = 0.0115, lr_0 = 6.6056e-04
Validation prc-auc = 0.430749
Epoch 250
Validation prc-auc = 0.400822
Epoch 251
Validation prc-auc = 0.350196
Epoch 252
Validation prc-auc = 0.350904
Epoch 253
Validation prc-auc = 0.350807
Epoch 254
Loss = 6.3617e-04, PNorm = 39.5130, GNorm = 0.0148, lr_0 = 6.5491e-04
Validation prc-auc = 0.341976
Epoch 255
Validation prc-auc = 0.341976
Epoch 256
Validation prc-auc = 0.341976
Epoch 257
Validation prc-auc = 0.341707
Epoch 258
Validation prc-auc = 0.350217
Epoch 259
Loss = 5.4023e-04, PNorm = 39.5171, GNorm = 0.0306, lr_0 = 6.4931e-04
Validation prc-auc = 0.400217
Epoch 260
Validation prc-auc = 0.428163
Epoch 261
Validation prc-auc = 0.428048
Epoch 262
Validation prc-auc = 0.428324
Epoch 263
Validation prc-auc = 0.422889
Epoch 264
Loss = 2.6850e-04, PNorm = 39.5194, GNorm = 0.0077, lr_0 = 6.4376e-04
Validation prc-auc = 0.423361
Epoch 265
Validation prc-auc = 0.423361
Epoch 266
Validation prc-auc = 0.423391
Epoch 267
Validation prc-auc = 0.423248
Epoch 268
Validation prc-auc = 0.423332
Epoch 269
Loss = 2.9771e-04, PNorm = 39.5218, GNorm = 0.0076, lr_0 = 6.3826e-04
Validation prc-auc = 0.423332
Epoch 270
Validation prc-auc = 0.423332
Epoch 271
Validation prc-auc = 0.423450
Epoch 272
Validation prc-auc = 0.423561
Epoch 273
Validation prc-auc = 0.423790
Epoch 274
Loss = 3.0686e-04, PNorm = 39.5238, GNorm = 0.0087, lr_0 = 6.3280e-04
Validation prc-auc = 0.423732
Epoch 275
Validation prc-auc = 0.423732
Epoch 276
Validation prc-auc = 0.423732
Epoch 277
Validation prc-auc = 0.423656
Epoch 278
Validation prc-auc = 0.423656
Epoch 279
Loss = 5.8637e-04, PNorm = 39.5264, GNorm = 0.0408, lr_0 = 6.2739e-04
Validation prc-auc = 0.422263
Epoch 280
Validation prc-auc = 0.422156
Epoch 281
Validation prc-auc = 0.422099
Epoch 282
Validation prc-auc = 0.421846
Epoch 283
Validation prc-auc = 0.394068
Epoch 284
Loss = 3.8159e-04, PNorm = 39.5289, GNorm = 0.0114, lr_0 = 6.2203e-04
Validation prc-auc = 0.394068
Epoch 285
Validation prc-auc = 0.394068
Epoch 286
Validation prc-auc = 0.393822
Epoch 287
Validation prc-auc = 0.393787
Epoch 288
Validation prc-auc = 0.393787
Epoch 289
Loss = 3.6358e-04, PNorm = 39.5308, GNorm = 0.0104, lr_0 = 6.1671e-04
Validation prc-auc = 0.393787
Epoch 290
Validation prc-auc = 0.393787
Epoch 291
Validation prc-auc = 0.393561
Epoch 292
Validation prc-auc = 0.393436
Epoch 293
Validation prc-auc = 0.393436
Epoch 294
Loss = 3.9314e-04, PNorm = 39.5324, GNorm = 0.0102, lr_0 = 6.1144e-04
Validation prc-auc = 0.393436
Epoch 295
Validation prc-auc = 0.393662
Epoch 296
Validation prc-auc = 0.394107
Epoch 297
Validation prc-auc = 0.394211
Epoch 298
Validation prc-auc = 0.394211
Epoch 299
Loss = 2.2253e-04, PNorm = 39.5340, GNorm = 0.0054, lr_0 = 6.0621e-04
Validation prc-auc = 0.394393
Model 0 best validation prc-auc = 0.539689 on epoch 5
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.524843
Ensemble test prc-auc = 0.524843
Fold 2
Splitting data with seed 2
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1200, out_features=1800, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1800, out_features=1, bias=True)
  )
)
Number of parameters = 2,163,601
Moving model to cuda
Epoch 0
Validation prc-auc = 0.218326
Epoch 1
Validation prc-auc = 0.333113
Epoch 2
Validation prc-auc = 0.347673
Epoch 3
Validation prc-auc = 0.416121
Epoch 4
Loss = 6.3375e-01, PNorm = 38.0059, GNorm = 8.9415, lr_0 = 6.5000e-04
Validation prc-auc = 0.505952
Epoch 5
Validation prc-auc = 0.430870
Epoch 6
Validation prc-auc = 0.324865
Epoch 7
Validation prc-auc = 0.278449
Epoch 8
Validation prc-auc = 0.336891
Epoch 9
Loss = 3.1147e-01, PNorm = 38.1322, GNorm = 6.8800, lr_0 = 9.9743e-04
Validation prc-auc = 0.366418
Epoch 10
Validation prc-auc = 0.384244
Epoch 11
Validation prc-auc = 0.339643
Epoch 12
Validation prc-auc = 0.333732
Epoch 13
Validation prc-auc = 0.302833
Epoch 14
Loss = 9.6533e-02, PNorm = 38.2658, GNorm = 8.2248, lr_0 = 9.8890e-04
Validation prc-auc = 0.285294
Epoch 15
Validation prc-auc = 0.305981
Epoch 16
Validation prc-auc = 0.292822
Epoch 17
Validation prc-auc = 0.282732
Epoch 18
Validation prc-auc = 0.387085
Epoch 19
Loss = 2.6620e-02, PNorm = 38.3588, GNorm = 0.4168, lr_0 = 9.8045e-04
Validation prc-auc = 0.416734
Epoch 20
Validation prc-auc = 0.390137
Epoch 21
Validation prc-auc = 0.400468
Epoch 22
Validation prc-auc = 0.388997
Epoch 23
Validation prc-auc = 0.405944
Epoch 24
Loss = 1.3023e-01, PNorm = 38.4347, GNorm = 1.9114, lr_0 = 9.7207e-04
Validation prc-auc = 0.378532
Epoch 25
Validation prc-auc = 0.359926
Epoch 26
Validation prc-auc = 0.315595
Epoch 27
Validation prc-auc = 0.301839
Epoch 28
Validation prc-auc = 0.299742
Epoch 29
Loss = 9.8322e-02, PNorm = 38.4965, GNorm = 0.8030, lr_0 = 9.6376e-04
Validation prc-auc = 0.283960
Epoch 30
Validation prc-auc = 0.277659
Epoch 31
Validation prc-auc = 0.333419
Epoch 32
Validation prc-auc = 0.384212
Epoch 33
Validation prc-auc = 0.376265
Epoch 34
Loss = 2.8556e-02, PNorm = 38.5497, GNorm = 2.8638, lr_0 = 9.5552e-04
Validation prc-auc = 0.382543
Epoch 35
Validation prc-auc = 0.367606
Epoch 36
Validation prc-auc = 0.328886
Epoch 37
Validation prc-auc = 0.318985
Epoch 38
Validation prc-auc = 0.294361
Epoch 39
Loss = 3.7070e-02, PNorm = 38.6056, GNorm = 1.3642, lr_0 = 9.4735e-04
Validation prc-auc = 0.314731
Epoch 40
Validation prc-auc = 0.303025
Epoch 41
Validation prc-auc = 0.274769
Epoch 42
Validation prc-auc = 0.232783
Epoch 43
Validation prc-auc = 0.225158
Epoch 44
Loss = 7.2977e-02, PNorm = 38.6586, GNorm = 5.5644, lr_0 = 9.3925e-04
Validation prc-auc = 0.229866
Epoch 45
Validation prc-auc = 0.242124
Epoch 46
Validation prc-auc = 0.282172
Epoch 47
Validation prc-auc = 0.298184
Epoch 48
Validation prc-auc = 0.325800
Epoch 49
Loss = 2.2986e-02, PNorm = 38.7083, GNorm = 1.8374, lr_0 = 9.3122e-04
Validation prc-auc = 0.331803
Epoch 50
Validation prc-auc = 0.316399
Epoch 51
Validation prc-auc = 0.306056
Epoch 52
Validation prc-auc = 0.273049
Epoch 53
Validation prc-auc = 0.266272
Epoch 54
Loss = 1.1154e-02, PNorm = 38.7453, GNorm = 0.7007, lr_0 = 9.2326e-04
Validation prc-auc = 0.239599
Epoch 55
Validation prc-auc = 0.201807
Epoch 56
Validation prc-auc = 0.228104
Epoch 57
Validation prc-auc = 0.244327
Epoch 58
Validation prc-auc = 0.255959
Epoch 59
Loss = 5.5147e-02, PNorm = 38.7799, GNorm = 4.0318, lr_0 = 9.1537e-04
Validation prc-auc = 0.297512
Epoch 60
Validation prc-auc = 0.307430
Epoch 61
Validation prc-auc = 0.289040
Epoch 62
Validation prc-auc = 0.272373
Epoch 63
Validation prc-auc = 0.267022
Epoch 64
Loss = 4.4120e-02, PNorm = 38.8240, GNorm = 2.4601, lr_0 = 9.0754e-04
Validation prc-auc = 0.283816
Epoch 65
Validation prc-auc = 0.310400
Epoch 66
Validation prc-auc = 0.367610
Epoch 67
Validation prc-auc = 0.363920
Epoch 68
Validation prc-auc = 0.362713
Epoch 69
Loss = 4.9055e-03, PNorm = 38.8634, GNorm = 0.1683, lr_0 = 8.9978e-04
Validation prc-auc = 0.392921
Epoch 70
Validation prc-auc = 0.364855
Epoch 71
Validation prc-auc = 0.341704
Epoch 72
Validation prc-auc = 0.326512
Epoch 73
Validation prc-auc = 0.360207
Epoch 74
Loss = 2.0350e-03, PNorm = 38.8997, GNorm = 0.0050, lr_0 = 8.9209e-04
Validation prc-auc = 0.393624
Epoch 75
Validation prc-auc = 0.400076
Epoch 76
Validation prc-auc = 0.395977
Epoch 77
Validation prc-auc = 0.392580
Epoch 78
Validation prc-auc = 0.387748
Epoch 79
Loss = 2.4340e-02, PNorm = 38.9550, GNorm = 1.9098, lr_0 = 8.8447e-04
Validation prc-auc = 0.354459
Epoch 80
Validation prc-auc = 0.345293
Epoch 81
Validation prc-auc = 0.400856
Epoch 82
Validation prc-auc = 0.396249
Epoch 83
Validation prc-auc = 0.375261
Epoch 84
Loss = 1.1023e-02, PNorm = 39.0057, GNorm = 0.3131, lr_0 = 8.7691e-04
Validation prc-auc = 0.403628
Epoch 85
Validation prc-auc = 0.315662
Epoch 86
Validation prc-auc = 0.311805
Epoch 87
Validation prc-auc = 0.312748
Epoch 88
Validation prc-auc = 0.417679
Epoch 89
Loss = 6.3635e-03, PNorm = 39.0775, GNorm = 0.0353, lr_0 = 8.6941e-04
Validation prc-auc = 0.427791
Epoch 90
Validation prc-auc = 0.400152
Epoch 91
Validation prc-auc = 0.396272
Epoch 92
Validation prc-auc = 0.390154
Epoch 93
Validation prc-auc = 0.394030
Epoch 94
Loss = 2.4057e-01, PNorm = 39.1567, GNorm = 2.3226, lr_0 = 8.6198e-04
Validation prc-auc = 0.389549
Epoch 95
Validation prc-auc = 0.384318
Epoch 96
Validation prc-auc = 0.373016
Epoch 97
Validation prc-auc = 0.369105
Epoch 98
Validation prc-auc = 0.375428
Epoch 99
Loss = 4.6421e-03, PNorm = 39.2250, GNorm = 0.2054, lr_0 = 8.5461e-04
Validation prc-auc = 0.340972
Epoch 100
Validation prc-auc = 0.289650
Epoch 101
Validation prc-auc = 0.285084
Epoch 102
Validation prc-auc = 0.290500
Epoch 103
Validation prc-auc = 0.291319
Epoch 104
Loss = 4.9631e-03, PNorm = 39.2756, GNorm = 0.1092, lr_0 = 8.4730e-04
Validation prc-auc = 0.284911
Epoch 105
Validation prc-auc = 0.295198
Epoch 106
Validation prc-auc = 0.304757
Epoch 107
Validation prc-auc = 0.311056
Epoch 108
Validation prc-auc = 0.336946
Epoch 109
Loss = 1.0412e-02, PNorm = 39.3137, GNorm = 1.0088, lr_0 = 8.4006e-04
Validation prc-auc = 0.348529
Epoch 110
Validation prc-auc = 0.353372
Epoch 111
Validation prc-auc = 0.344174
Epoch 112
Validation prc-auc = 0.342800
Epoch 113
Validation prc-auc = 0.350272
Epoch 114
Loss = 2.0679e-03, PNorm = 39.3380, GNorm = 0.0889, lr_0 = 8.3288e-04
Validation prc-auc = 0.398965
Epoch 115
Validation prc-auc = 0.427612
Epoch 116
Validation prc-auc = 0.428317
Epoch 117
Validation prc-auc = 0.428206
Epoch 118
Validation prc-auc = 0.428236
Epoch 119
Loss = 2.9700e-03, PNorm = 39.3514, GNorm = 0.2949, lr_0 = 8.2576e-04
Validation prc-auc = 0.427718
Epoch 120
Validation prc-auc = 0.420334
Epoch 121
Validation prc-auc = 0.413748
Epoch 122
Validation prc-auc = 0.413206
Epoch 123
Validation prc-auc = 0.409911
Epoch 124
Loss = 9.4464e-04, PNorm = 39.3585, GNorm = 0.0432, lr_0 = 8.1870e-04
Validation prc-auc = 0.403483
Epoch 125
Validation prc-auc = 0.402676
Epoch 126
Validation prc-auc = 0.403332
Epoch 127
Validation prc-auc = 0.410836
Epoch 128
Validation prc-auc = 0.410518
Epoch 129
Loss = 4.6180e-04, PNorm = 39.3647, GNorm = 0.0241, lr_0 = 8.1170e-04
Validation prc-auc = 0.414904
Epoch 130
Validation prc-auc = 0.414856
Epoch 131
Validation prc-auc = 0.409482
Epoch 132
Validation prc-auc = 0.403896
Epoch 133
Validation prc-auc = 0.403803
Epoch 134
Loss = 6.3208e-03, PNorm = 39.3730, GNorm = 0.1033, lr_0 = 8.0476e-04
Validation prc-auc = 0.413682
Epoch 135
Validation prc-auc = 0.412785
Epoch 136
Validation prc-auc = 0.413379
Epoch 137
Validation prc-auc = 0.385729
Epoch 138
Validation prc-auc = 0.385154
Epoch 139
Loss = 1.0337e-03, PNorm = 39.3793, GNorm = 0.0417, lr_0 = 7.9788e-04
Validation prc-auc = 0.385354
Epoch 140
Validation prc-auc = 0.385882
Epoch 141
Validation prc-auc = 0.387195
Epoch 142
Validation prc-auc = 0.381685
Epoch 143
Validation prc-auc = 0.381542
Epoch 144
Loss = 1.0939e-03, PNorm = 39.3849, GNorm = 0.0976, lr_0 = 7.9106e-04
Validation prc-auc = 0.382615
Epoch 145
Validation prc-auc = 0.382167
Epoch 146
Validation prc-auc = 0.382036
Epoch 147
Validation prc-auc = 0.378696
Epoch 148
Validation prc-auc = 0.379165
Epoch 149
Loss = 1.2968e-03, PNorm = 39.3887, GNorm = 0.0420, lr_0 = 7.8430e-04
Validation prc-auc = 0.378840
Epoch 150
Validation prc-auc = 0.379386
Epoch 151
Validation prc-auc = 0.383180
Epoch 152
Validation prc-auc = 0.383321
Epoch 153
Validation prc-auc = 0.383778
Epoch 154
Loss = 5.3979e-04, PNorm = 39.3912, GNorm = 0.0208, lr_0 = 7.7759e-04
Validation prc-auc = 0.383538
Epoch 155
Validation prc-auc = 0.383595
Epoch 156
Validation prc-auc = 0.383652
Epoch 157
Validation prc-auc = 0.382702
Epoch 158
Validation prc-auc = 0.382655
Epoch 159
Loss = 4.6746e-04, PNorm = 39.3938, GNorm = 0.0193, lr_0 = 7.7095e-04
Validation prc-auc = 0.382793
Epoch 160
Validation prc-auc = 0.382894
Epoch 161
Validation prc-auc = 0.382954
Epoch 162
Validation prc-auc = 0.382771
Epoch 163
Validation prc-auc = 0.382771
Epoch 164
Loss = 4.7265e-04, PNorm = 39.3967, GNorm = 0.0263, lr_0 = 7.6436e-04
Validation prc-auc = 0.382880
Epoch 165
Validation prc-auc = 0.382880
Epoch 166
Validation prc-auc = 0.382880
Epoch 167
Validation prc-auc = 0.382880
Epoch 168
Validation prc-auc = 0.382880
Epoch 169
Loss = 4.6347e-04, PNorm = 39.3993, GNorm = 0.0098, lr_0 = 7.5782e-04
Validation prc-auc = 0.382795
Epoch 170
Validation prc-auc = 0.382657
Epoch 171
Validation prc-auc = 0.382488
Epoch 172
Validation prc-auc = 0.382488
Epoch 173
Validation prc-auc = 0.382488
Epoch 174
Loss = 4.5488e-04, PNorm = 39.4015, GNorm = 0.0152, lr_0 = 7.5134e-04
Validation prc-auc = 0.382488
Epoch 175
Validation prc-auc = 0.382366
Epoch 176
Validation prc-auc = 0.382500
Epoch 177
Validation prc-auc = 0.382500
Epoch 178
Validation prc-auc = 0.382500
Epoch 179
Loss = 4.2707e-04, PNorm = 39.4032, GNorm = 0.0113, lr_0 = 7.4492e-04
Validation prc-auc = 0.382605
Epoch 180
Validation prc-auc = 0.382605
Epoch 181
Validation prc-auc = 0.382712
Epoch 182
Validation prc-auc = 0.382770
Epoch 183
Validation prc-auc = 0.382770
Epoch 184
Loss = 3.4679e-04, PNorm = 39.4049, GNorm = 0.0130, lr_0 = 7.3855e-04
Validation prc-auc = 0.382856
Epoch 185
Validation prc-auc = 0.382856
Epoch 186
Validation prc-auc = 0.382856
Epoch 187
Validation prc-auc = 0.382856
Epoch 188
Validation prc-auc = 0.382683
Epoch 189
Loss = 6.9370e-04, PNorm = 39.4067, GNorm = 0.0102, lr_0 = 7.3224e-04
Validation prc-auc = 0.382683
Epoch 190
Validation prc-auc = 0.382917
Epoch 191
Validation prc-auc = 0.382917
Epoch 192
Validation prc-auc = 0.382798
Epoch 193
Validation prc-auc = 0.382798
Epoch 194
Loss = 3.5267e-04, PNorm = 39.4086, GNorm = 0.0086, lr_0 = 7.2598e-04
Validation prc-auc = 0.382798
Epoch 195
Validation prc-auc = 0.382887
Epoch 196
Validation prc-auc = 0.382996
Epoch 197
Validation prc-auc = 0.383139
Epoch 198
Validation prc-auc = 0.383139
Epoch 199
Loss = 2.9066e-04, PNorm = 39.4108, GNorm = 0.0068, lr_0 = 7.1977e-04
Validation prc-auc = 0.383139
Epoch 200
Validation prc-auc = 0.383286
Epoch 201
Validation prc-auc = 0.383377
Epoch 202
Validation prc-auc = 0.383286
Epoch 203
Validation prc-auc = 0.383377
Epoch 204
Loss = 3.2250e-04, PNorm = 39.4126, GNorm = 0.0105, lr_0 = 7.1362e-04
Validation prc-auc = 0.383529
Epoch 205
Validation prc-auc = 0.383529
Epoch 206
Validation prc-auc = 0.383529
Epoch 207
Validation prc-auc = 0.383529
Epoch 208
Validation prc-auc = 0.383529
Epoch 209
Loss = 3.2192e-04, PNorm = 39.4145, GNorm = 0.0094, lr_0 = 7.0752e-04
Validation prc-auc = 0.383686
Epoch 210
Validation prc-auc = 0.383779
Epoch 211
Validation prc-auc = 0.383933
Epoch 212
Validation prc-auc = 0.384045
Epoch 213
Validation prc-auc = 0.384045
Epoch 214
Loss = 2.1769e-04, PNorm = 39.4166, GNorm = 0.0055, lr_0 = 7.0147e-04
Validation prc-auc = 0.384045
Epoch 215
Validation prc-auc = 0.384045
Epoch 216
Validation prc-auc = 0.384045
Epoch 217
Validation prc-auc = 0.384045
Epoch 218
Validation prc-auc = 0.384045
Epoch 219
Loss = 2.8290e-04, PNorm = 39.4186, GNorm = 0.0061, lr_0 = 6.9548e-04
Validation prc-auc = 0.383933
Epoch 220
Validation prc-auc = 0.383933
Epoch 221
Validation prc-auc = 0.383681
Epoch 222
Validation prc-auc = 0.383621
Epoch 223
Validation prc-auc = 0.383329
Epoch 224
Loss = 8.4937e-04, PNorm = 39.4206, GNorm = 0.0905, lr_0 = 6.8953e-04
Validation prc-auc = 0.379507
Epoch 225
Validation prc-auc = 0.379360
Epoch 226
Validation prc-auc = 0.379247
Epoch 227
Validation prc-auc = 0.379855
Epoch 228
Validation prc-auc = 0.379981
Epoch 229
Loss = 2.7386e-04, PNorm = 39.4223, GNorm = 0.0106, lr_0 = 6.8364e-04
Validation prc-auc = 0.380168
Epoch 230
Validation prc-auc = 0.380168
Epoch 231
Validation prc-auc = 0.380168
Epoch 232
Validation prc-auc = 0.380034
Epoch 233
Validation prc-auc = 0.380167
Epoch 234
Loss = 2.5175e-04, PNorm = 39.4238, GNorm = 0.0058, lr_0 = 6.7779e-04
Validation prc-auc = 0.380167
Epoch 235
Validation prc-auc = 0.380167
Epoch 236
Validation prc-auc = 0.380301
Epoch 237
Validation prc-auc = 0.380439
Epoch 238
Validation prc-auc = 0.380439
Epoch 239
Loss = 3.6385e-04, PNorm = 39.4256, GNorm = 0.0110, lr_0 = 6.7200e-04
Validation prc-auc = 0.380439
Epoch 240
Validation prc-auc = 0.380439
Epoch 241
Validation prc-auc = 0.380582
Epoch 242
Validation prc-auc = 0.380582
Epoch 243
Validation prc-auc = 0.381039
Epoch 244
Loss = 3.1057e-04, PNorm = 39.4276, GNorm = 0.0107, lr_0 = 6.6625e-04
Validation prc-auc = 0.381126
Epoch 245
Validation prc-auc = 0.381156
Epoch 246
Validation prc-auc = 0.381068
Epoch 247
Validation prc-auc = 0.384738
Epoch 248
Validation prc-auc = 0.384738
Epoch 249
Loss = 3.6479e-04, PNorm = 39.4297, GNorm = 0.0075, lr_0 = 6.6056e-04
Validation prc-auc = 0.384826
Epoch 250
Validation prc-auc = 0.384976
Epoch 251
Validation prc-auc = 0.384976
Epoch 252
Validation prc-auc = 0.384886
Epoch 253
Validation prc-auc = 0.384886
Epoch 254
Loss = 2.4968e-04, PNorm = 39.4318, GNorm = 0.0108, lr_0 = 6.5491e-04
Validation prc-auc = 0.384886
Epoch 255
Validation prc-auc = 0.384886
Epoch 256
Validation prc-auc = 0.385034
Epoch 257
Validation prc-auc = 0.385034
Epoch 258
Validation prc-auc = 0.384772
Epoch 259
Loss = 3.9157e-04, PNorm = 39.4337, GNorm = 0.0136, lr_0 = 6.4931e-04
Validation prc-auc = 0.384367
Epoch 260
Validation prc-auc = 0.384460
Epoch 261
Validation prc-auc = 0.384617
Epoch 262
Validation prc-auc = 0.380947
Epoch 263
Validation prc-auc = 0.380713
Epoch 264
Loss = 1.9175e-04, PNorm = 39.4356, GNorm = 0.0061, lr_0 = 6.4376e-04
Validation prc-auc = 0.380713
Epoch 265
Validation prc-auc = 0.380713
Epoch 266
Validation prc-auc = 0.380713
Epoch 267
Validation prc-auc = 0.380713
Epoch 268
Validation prc-auc = 0.380713
Epoch 269
Loss = 2.8791e-04, PNorm = 39.4376, GNorm = 0.0041, lr_0 = 6.3826e-04
Validation prc-auc = 0.380713
Epoch 270
Validation prc-auc = 0.380875
Epoch 271
Validation prc-auc = 0.381313
Epoch 272
Validation prc-auc = 0.381313
Epoch 273
Validation prc-auc = 0.381313
Epoch 274
Loss = 4.1589e-04, PNorm = 39.4392, GNorm = 0.0156, lr_0 = 6.3280e-04
Validation prc-auc = 0.381493
Epoch 275
Validation prc-auc = 0.381796
Epoch 276
Validation prc-auc = 0.381893
Epoch 277
Validation prc-auc = 0.382011
Epoch 278
Validation prc-auc = 0.382970
Epoch 279
Loss = 2.1772e-04, PNorm = 39.4409, GNorm = 0.0053, lr_0 = 6.2739e-04
Validation prc-auc = 0.382970
Epoch 280
Validation prc-auc = 0.383092
Epoch 281
Validation prc-auc = 0.383092
Epoch 282
Validation prc-auc = 0.383092
Epoch 283
Validation prc-auc = 0.383092
Epoch 284
Loss = 3.4710e-04, PNorm = 39.4425, GNorm = 0.0194, lr_0 = 6.2203e-04
Validation prc-auc = 0.383092
Epoch 285
Validation prc-auc = 0.383217
Epoch 286
Validation prc-auc = 0.383030
Epoch 287
Validation prc-auc = 0.383030
Epoch 288
Validation prc-auc = 0.383256
Epoch 289
Loss = 2.3196e-04, PNorm = 39.4439, GNorm = 0.0094, lr_0 = 6.1671e-04
Validation prc-auc = 0.383256
Epoch 290
Validation prc-auc = 0.383443
Epoch 291
Validation prc-auc = 0.383339
Epoch 292
Validation prc-auc = 0.383339
Epoch 293
Validation prc-auc = 0.383339
Epoch 294
Loss = 2.4880e-04, PNorm = 39.4454, GNorm = 0.0042, lr_0 = 6.1144e-04
Validation prc-auc = 0.383339
Epoch 295
Validation prc-auc = 0.383238
Epoch 296
Validation prc-auc = 0.383238
Epoch 297
Validation prc-auc = 0.384219
Epoch 298
Validation prc-auc = 0.384219
Epoch 299
Loss = 2.3965e-04, PNorm = 39.4470, GNorm = 0.0061, lr_0 = 6.0621e-04
Validation prc-auc = 0.384219
Model 0 best validation prc-auc = 0.505952 on epoch 4
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.643664
Ensemble test prc-auc = 0.643664
Fold 3
Splitting data with seed 3
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1200, out_features=1800, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1800, out_features=1, bias=True)
  )
)
Number of parameters = 2,163,601
Moving model to cuda
Epoch 0
Validation prc-auc = 0.301260
Epoch 1
Validation prc-auc = 0.361209
Epoch 2
Validation prc-auc = 0.420237
Epoch 3
Validation prc-auc = 0.463867
Epoch 4
Loss = 5.6290e-01, PNorm = 38.0038, GNorm = 13.2964, lr_0 = 6.5000e-04
Validation prc-auc = 0.373351
Epoch 5
Validation prc-auc = 0.454968
Epoch 6
Validation prc-auc = 0.446289
Epoch 7
Validation prc-auc = 0.365065
Epoch 8
Validation prc-auc = 0.324213
Epoch 9
Loss = 3.0385e-01, PNorm = 38.1245, GNorm = 3.2587, lr_0 = 9.9743e-04
Validation prc-auc = 0.316686
Epoch 10
Validation prc-auc = 0.288928
Epoch 11
Validation prc-auc = 0.250050
Epoch 12
Validation prc-auc = 0.313527
Epoch 13
Validation prc-auc = 0.248371
Epoch 14
Loss = 1.4239e-01, PNorm = 38.2537, GNorm = 2.8445, lr_0 = 9.8890e-04
Validation prc-auc = 0.218647
Epoch 15
Validation prc-auc = 0.357299
Epoch 16
Validation prc-auc = 0.350872
Epoch 17
Validation prc-auc = 0.336585
Epoch 18
Validation prc-auc = 0.352652
Epoch 19
Loss = 1.3527e-01, PNorm = 38.3517, GNorm = 2.3615, lr_0 = 9.8045e-04
Validation prc-auc = 0.426092
Epoch 20
Validation prc-auc = 0.424176
Epoch 21
Validation prc-auc = 0.406560
Epoch 22
Validation prc-auc = 0.415710
Epoch 23
Validation prc-auc = 0.424341
Epoch 24
Loss = 1.2977e-01, PNorm = 38.4268, GNorm = 2.7330, lr_0 = 9.7207e-04
Validation prc-auc = 0.425437
Epoch 25
Validation prc-auc = 0.380309
Epoch 26
Validation prc-auc = 0.315257
Epoch 27
Validation prc-auc = 0.343441
Epoch 28
Validation prc-auc = 0.329650
Epoch 29
Loss = 3.3580e-02, PNorm = 38.4916, GNorm = 0.4477, lr_0 = 9.6376e-04
Validation prc-auc = 0.312657
Epoch 30
Validation prc-auc = 0.299339
Epoch 31
Validation prc-auc = 0.323257
Epoch 32
Validation prc-auc = 0.335717
Epoch 33
Validation prc-auc = 0.412851
Epoch 34
Loss = 7.1179e-02, PNorm = 38.5517, GNorm = 4.4457, lr_0 = 9.5552e-04
Validation prc-auc = 0.432888
Epoch 35
Validation prc-auc = 0.401827
Epoch 36
Validation prc-auc = 0.410589
Epoch 37
Validation prc-auc = 0.371057
Epoch 38
Validation prc-auc = 0.394472
Epoch 39
Loss = 3.7438e-02, PNorm = 38.6119, GNorm = 1.6712, lr_0 = 9.4735e-04
Validation prc-auc = 0.314545
Epoch 40
Validation prc-auc = 0.258429
Epoch 41
Validation prc-auc = 0.259385
Epoch 42
Validation prc-auc = 0.306919
Epoch 43
Validation prc-auc = 0.353680
Epoch 44
Loss = 6.2216e-02, PNorm = 38.6907, GNorm = 1.5877, lr_0 = 9.3925e-04
Validation prc-auc = 0.415053
Epoch 45
Validation prc-auc = 0.425520
Epoch 46
Validation prc-auc = 0.416525
Epoch 47
Validation prc-auc = 0.385638
Epoch 48
Validation prc-auc = 0.309384
Epoch 49
Loss = 1.7860e-02, PNorm = 38.7662, GNorm = 0.8046, lr_0 = 9.3122e-04
Validation prc-auc = 0.303795
Epoch 50
Validation prc-auc = 0.292038
Epoch 51
Validation prc-auc = 0.299765
Epoch 52
Validation prc-auc = 0.344505
Epoch 53
Validation prc-auc = 0.341023
Epoch 54
Loss = 5.5651e-03, PNorm = 38.8263, GNorm = 0.8627, lr_0 = 9.2326e-04
Validation prc-auc = 0.337605
Epoch 55
Validation prc-auc = 0.360926
Epoch 56
Validation prc-auc = 0.340101
Epoch 57
Validation prc-auc = 0.318456
Epoch 58
Validation prc-auc = 0.346607
Epoch 59
Loss = 1.0950e-02, PNorm = 38.8723, GNorm = 0.3444, lr_0 = 9.1537e-04
Validation prc-auc = 0.374824
Epoch 60
Validation prc-auc = 0.392435
Epoch 61
Validation prc-auc = 0.417475
Epoch 62
Validation prc-auc = 0.434128
Epoch 63
Validation prc-auc = 0.439685
Epoch 64
Loss = 8.8753e-03, PNorm = 38.9067, GNorm = 0.8749, lr_0 = 9.0754e-04
Validation prc-auc = 0.441167
Epoch 65
Validation prc-auc = 0.435342
Epoch 66
Validation prc-auc = 0.425319
Epoch 67
Validation prc-auc = 0.426722
Epoch 68
Validation prc-auc = 0.419406
Epoch 69
Loss = 2.8789e-02, PNorm = 38.9272, GNorm = 2.5384, lr_0 = 8.9978e-04
Validation prc-auc = 0.392555
Epoch 70
Validation prc-auc = 0.332346
Epoch 71
Validation prc-auc = 0.326014
Epoch 72
Validation prc-auc = 0.342754
Epoch 73
Validation prc-auc = 0.341468
Epoch 74
Loss = 5.4728e-03, PNorm = 38.9465, GNorm = 0.1157, lr_0 = 8.9209e-04
Validation prc-auc = 0.340466
Epoch 75
Validation prc-auc = 0.336457
Epoch 76
Validation prc-auc = 0.344333
Epoch 77
Validation prc-auc = 0.334711
Epoch 78
Validation prc-auc = 0.334372
Epoch 79
Loss = 3.0718e-03, PNorm = 38.9613, GNorm = 0.1789, lr_0 = 8.8447e-04
Validation prc-auc = 0.323466
Epoch 80
Validation prc-auc = 0.333745
Epoch 81
Validation prc-auc = 0.336055
Epoch 82
Validation prc-auc = 0.346313
Epoch 83
Validation prc-auc = 0.347399
Epoch 84
Loss = 1.1398e-03, PNorm = 38.9739, GNorm = 0.0420, lr_0 = 8.7691e-04
Validation prc-auc = 0.347868
Epoch 85
Validation prc-auc = 0.347471
Epoch 86
Validation prc-auc = 0.347671
Epoch 87
Validation prc-auc = 0.356830
Epoch 88
Validation prc-auc = 0.358357
Epoch 89
Loss = 2.1289e-02, PNorm = 38.9837, GNorm = 2.7675, lr_0 = 8.6941e-04
Validation prc-auc = 0.348587
Epoch 90
Validation prc-auc = 0.388206
Epoch 91
Validation prc-auc = 0.398923
Epoch 92
Validation prc-auc = 0.407930
Epoch 93
Validation prc-auc = 0.357274
Epoch 94
Loss = 1.1031e-01, PNorm = 39.0006, GNorm = 4.5079, lr_0 = 8.6198e-04
Validation prc-auc = 0.415694
Epoch 95
Validation prc-auc = 0.408191
Epoch 96
Validation prc-auc = 0.402907
Epoch 97
Validation prc-auc = 0.410327
Epoch 98
Validation prc-auc = 0.424975
Epoch 99
Loss = 3.8970e-03, PNorm = 39.0316, GNorm = 0.2107, lr_0 = 8.5461e-04
Validation prc-auc = 0.435936
Epoch 100
Validation prc-auc = 0.407724
Epoch 101
Validation prc-auc = 0.358890
Epoch 102
Validation prc-auc = 0.360615
Epoch 103
Validation prc-auc = 0.342110
Epoch 104
Loss = 1.1092e-02, PNorm = 39.0583, GNorm = 0.7993, lr_0 = 8.4730e-04
Validation prc-auc = 0.340403
Epoch 105
Validation prc-auc = 0.341446
Epoch 106
Validation prc-auc = 0.390538
Epoch 107
Validation prc-auc = 0.390697
Epoch 108
Validation prc-auc = 0.395457
Epoch 109
Loss = 1.9736e-03, PNorm = 39.0752, GNorm = 0.0758, lr_0 = 8.4006e-04
Validation prc-auc = 0.395992
Epoch 110
Validation prc-auc = 0.426710
Epoch 111
Validation prc-auc = 0.427357
Epoch 112
Validation prc-auc = 0.423957
Epoch 113
Validation prc-auc = 0.423008
Epoch 114
Loss = 4.8590e-03, PNorm = 39.0869, GNorm = 0.1517, lr_0 = 8.3288e-04
Validation prc-auc = 0.425375
Epoch 115
Validation prc-auc = 0.444235
Epoch 116
Validation prc-auc = 0.423709
Epoch 117
Validation prc-auc = 0.420954
Epoch 118
Validation prc-auc = 0.414662
Epoch 119
Loss = 2.4581e-02, PNorm = 39.1024, GNorm = 3.5935, lr_0 = 8.2576e-04
Validation prc-auc = 0.412839
Epoch 120
Validation prc-auc = 0.414676
Epoch 121
Validation prc-auc = 0.414772
Epoch 122
Validation prc-auc = 0.388832
Epoch 123
Validation prc-auc = 0.386795
Epoch 124
Loss = 6.2087e-02, PNorm = 39.1201, GNorm = 0.0429, lr_0 = 8.1870e-04
Validation prc-auc = 0.337432
Epoch 125
Validation prc-auc = 0.329357
Epoch 126
Validation prc-auc = 0.341959
Epoch 127
Validation prc-auc = 0.343274
Epoch 128
Validation prc-auc = 0.354323
Epoch 129
Loss = 1.9819e-02, PNorm = 39.1418, GNorm = 1.7013, lr_0 = 8.1170e-04
Validation prc-auc = 0.352185
Epoch 130
Validation prc-auc = 0.349069
Epoch 131
Validation prc-auc = 0.344064
Epoch 132
Validation prc-auc = 0.343238
Epoch 133
Validation prc-auc = 0.338586
Epoch 134
Loss = 3.0168e-03, PNorm = 39.1568, GNorm = 0.1213, lr_0 = 8.0476e-04
Validation prc-auc = 0.341991
Epoch 135
Validation prc-auc = 0.342059
Epoch 136
Validation prc-auc = 0.342537
Epoch 137
Validation prc-auc = 0.342563
Epoch 138
Validation prc-auc = 0.343031
Epoch 139
Loss = 6.5319e-04, PNorm = 39.1653, GNorm = 0.0174, lr_0 = 7.9788e-04
Validation prc-auc = 0.343349
Epoch 140
Validation prc-auc = 0.343522
Epoch 141
Validation prc-auc = 0.344052
Epoch 142
Validation prc-auc = 0.344572
Epoch 143
Validation prc-auc = 0.344392
Epoch 144
Loss = 6.1804e-04, PNorm = 39.1712, GNorm = 0.0407, lr_0 = 7.9106e-04
Validation prc-auc = 0.336126
Epoch 145
Validation prc-auc = 0.335870
Epoch 146
Validation prc-auc = 0.335622
Epoch 147
Validation prc-auc = 0.335630
Epoch 148
Validation prc-auc = 0.336424
Epoch 149
Loss = 1.1878e-03, PNorm = 39.1759, GNorm = 0.0427, lr_0 = 7.8430e-04
Validation prc-auc = 0.335800
Epoch 150
Validation prc-auc = 0.336056
Epoch 151
Validation prc-auc = 0.336176
Epoch 152
Validation prc-auc = 0.336194
Epoch 153
Validation prc-auc = 0.336904
Epoch 154
Loss = 3.2662e-03, PNorm = 39.1796, GNorm = 0.7469, lr_0 = 7.7759e-04
Validation prc-auc = 0.336819
Epoch 155
Validation prc-auc = 0.336876
Epoch 156
Validation prc-auc = 0.337053
Epoch 157
Validation prc-auc = 0.337699
Epoch 158
Validation prc-auc = 0.337699
Epoch 159
Loss = 9.1425e-04, PNorm = 39.1829, GNorm = 0.1293, lr_0 = 7.7095e-04
Validation prc-auc = 0.346451
Epoch 160
Validation prc-auc = 0.346584
Epoch 161
Validation prc-auc = 0.347162
Epoch 162
Validation prc-auc = 0.347242
Epoch 163
Validation prc-auc = 0.347213
Epoch 164
Loss = 1.3340e-03, PNorm = 39.1856, GNorm = 0.0166, lr_0 = 7.6436e-04
Validation prc-auc = 0.347044
Epoch 165
Validation prc-auc = 0.346631
Epoch 166
Validation prc-auc = 0.346305
Epoch 167
Validation prc-auc = 0.346199
Epoch 168
Validation prc-auc = 0.346488
Epoch 169
Loss = 3.2991e-04, PNorm = 39.1877, GNorm = 0.0109, lr_0 = 7.5782e-04
Validation prc-auc = 0.346550
Epoch 170
Validation prc-auc = 0.346550
Epoch 171
Validation prc-auc = 0.342724
Epoch 172
Validation prc-auc = 0.342880
Epoch 173
Validation prc-auc = 0.343106
Epoch 174
Loss = 8.0205e-04, PNorm = 39.1901, GNorm = 0.0226, lr_0 = 7.5134e-04
Validation prc-auc = 0.343106
Epoch 175
Validation prc-auc = 0.343288
Epoch 176
Validation prc-auc = 0.343932
Epoch 177
Validation prc-auc = 0.343690
Epoch 178
Validation prc-auc = 0.343690
Epoch 179
Loss = 4.3257e-04, PNorm = 39.1932, GNorm = 0.0321, lr_0 = 7.4492e-04
Validation prc-auc = 0.343884
Epoch 180
Validation prc-auc = 0.347516
Epoch 181
Validation prc-auc = 0.347617
Epoch 182
Validation prc-auc = 0.347617
Epoch 183
Validation prc-auc = 0.347371
Epoch 184
Loss = 4.0189e-04, PNorm = 39.1955, GNorm = 0.0098, lr_0 = 7.3855e-04
Validation prc-auc = 0.347371
Epoch 185
Validation prc-auc = 0.347447
Epoch 186
Validation prc-auc = 0.347447
Epoch 187
Validation prc-auc = 0.347799
Epoch 188
Validation prc-auc = 0.347886
Epoch 189
Loss = 4.6460e-04, PNorm = 39.1979, GNorm = 0.0195, lr_0 = 7.3224e-04
Validation prc-auc = 0.348057
Epoch 190
Validation prc-auc = 0.347960
Epoch 191
Validation prc-auc = 0.347960
Epoch 192
Validation prc-auc = 0.347896
Epoch 193
Validation prc-auc = 0.347724
Epoch 194
Loss = 4.2994e-04, PNorm = 39.2008, GNorm = 0.0090, lr_0 = 7.2598e-04
Validation prc-auc = 0.347970
Epoch 195
Validation prc-auc = 0.347908
Epoch 196
Validation prc-auc = 0.347908
Epoch 197
Validation prc-auc = 0.347971
Epoch 198
Validation prc-auc = 0.347971
Epoch 199
Loss = 3.5982e-04, PNorm = 39.2032, GNorm = 0.0140, lr_0 = 7.1977e-04
Validation prc-auc = 0.347971
Epoch 200
Validation prc-auc = 0.348083
Epoch 201
Validation prc-auc = 0.348083
Epoch 202
Validation prc-auc = 0.348083
Epoch 203
Validation prc-auc = 0.348083
Epoch 204
Loss = 3.1851e-04, PNorm = 39.2053, GNorm = 0.0082, lr_0 = 7.1362e-04
Validation prc-auc = 0.348083
Epoch 205
Validation prc-auc = 0.348335
Epoch 206
Validation prc-auc = 0.348058
Epoch 207
Validation prc-auc = 0.348058
Epoch 208
Validation prc-auc = 0.348186
Epoch 209
Loss = 4.7816e-04, PNorm = 39.2072, GNorm = 0.0140, lr_0 = 7.0752e-04
Validation prc-auc = 0.344594
Epoch 210
Validation prc-auc = 0.345042
Epoch 211
Validation prc-auc = 0.346378
Epoch 212
Validation prc-auc = 0.346272
Epoch 213
Validation prc-auc = 0.346272
Epoch 214
Loss = 5.7525e-04, PNorm = 39.2094, GNorm = 0.0292, lr_0 = 7.0147e-04
Validation prc-auc = 0.346272
Epoch 215
Validation prc-auc = 0.346363
Epoch 216
Validation prc-auc = 0.346363
Epoch 217
Validation prc-auc = 0.346363
Epoch 218
Validation prc-auc = 0.346255
Epoch 219
Loss = 5.4888e-04, PNorm = 39.2113, GNorm = 0.0426, lr_0 = 6.9548e-04
Validation prc-auc = 0.346255
Epoch 220
Validation prc-auc = 0.346255
Epoch 221
Validation prc-auc = 0.346420
Epoch 222
Validation prc-auc = 0.346420
Epoch 223
Validation prc-auc = 0.346420
Epoch 224
Loss = 2.9611e-04, PNorm = 39.2133, GNorm = 0.0109, lr_0 = 6.8953e-04
Validation prc-auc = 0.346420
Epoch 225
Validation prc-auc = 0.346420
Epoch 226
Validation prc-auc = 0.346420
Epoch 227
Validation prc-auc = 0.346334
Epoch 228
Validation prc-auc = 0.346168
Epoch 229
Loss = 4.6681e-04, PNorm = 39.2156, GNorm = 0.0148, lr_0 = 6.8364e-04
Validation prc-auc = 0.346168
Epoch 230
Validation prc-auc = 0.346168
Epoch 231
Validation prc-auc = 0.346168
Epoch 232
Validation prc-auc = 0.343138
Epoch 233
Validation prc-auc = 0.343138
Epoch 234
Loss = 5.1681e-04, PNorm = 39.2178, GNorm = 0.0132, lr_0 = 6.7779e-04
Validation prc-auc = 0.343138
Epoch 235
Validation prc-auc = 0.346168
Epoch 236
Validation prc-auc = 0.346168
Epoch 237
Validation prc-auc = 0.345639
Epoch 238
Validation prc-auc = 0.345724
Epoch 239
Loss = 3.5272e-04, PNorm = 39.2197, GNorm = 0.0143, lr_0 = 6.7200e-04
Validation prc-auc = 0.345724
Epoch 240
Validation prc-auc = 0.345810
Epoch 241
Validation prc-auc = 0.345916
Epoch 242
Validation prc-auc = 0.345830
Epoch 243
Validation prc-auc = 0.345830
Epoch 244
Loss = 4.6879e-04, PNorm = 39.2214, GNorm = 0.0325, lr_0 = 6.6625e-04
Validation prc-auc = 0.345830
Epoch 245
Validation prc-auc = 0.345830
Epoch 246
Validation prc-auc = 0.344494
Epoch 247
Validation prc-auc = 0.344494
Epoch 248
Validation prc-auc = 0.344409
Epoch 249
Loss = 2.7550e-04, PNorm = 39.2232, GNorm = 0.0130, lr_0 = 6.6056e-04
Validation prc-auc = 0.344330
Epoch 250
Validation prc-auc = 0.344330
Epoch 251
Validation prc-auc = 0.344415
Epoch 252
Validation prc-auc = 0.345751
Epoch 253
Validation prc-auc = 0.345838
Epoch 254
Loss = 3.5574e-04, PNorm = 39.2254, GNorm = 0.0115, lr_0 = 6.5491e-04
Validation prc-auc = 0.345838
Epoch 255
Validation prc-auc = 0.345998
Epoch 256
Validation prc-auc = 0.345998
Epoch 257
Validation prc-auc = 0.345998
Epoch 258
Validation prc-auc = 0.346255
Epoch 259
Loss = 5.0498e-04, PNorm = 39.2275, GNorm = 0.0214, lr_0 = 6.4931e-04
Validation prc-auc = 0.343224
Epoch 260
Validation prc-auc = 0.343224
Epoch 261
Validation prc-auc = 0.343224
Epoch 262
Validation prc-auc = 0.343313
Epoch 263
Validation prc-auc = 0.343376
Epoch 264
Loss = 3.1712e-04, PNorm = 39.2296, GNorm = 0.0121, lr_0 = 6.4376e-04
Validation prc-auc = 0.343376
Epoch 265
Validation prc-auc = 0.343187
Epoch 266
Validation prc-auc = 0.343353
Epoch 267
Validation prc-auc = 0.343353
Epoch 268
Validation prc-auc = 0.343614
Epoch 269
Loss = 3.6116e-04, PNorm = 39.2316, GNorm = 0.0152, lr_0 = 6.3826e-04
Validation prc-auc = 0.343614
Epoch 270
Validation prc-auc = 0.343524
Epoch 271
Validation prc-auc = 0.343353
Epoch 272
Validation prc-auc = 0.343187
Epoch 273
Validation prc-auc = 0.343187
Epoch 274
Loss = 2.5933e-04, PNorm = 39.2334, GNorm = 0.0085, lr_0 = 6.3280e-04
Validation prc-auc = 0.343125
Epoch 275
Validation prc-auc = 0.343036
Epoch 276
Validation prc-auc = 0.343036
Epoch 277
Validation prc-auc = 0.343036
Epoch 278
Validation prc-auc = 0.343036
Epoch 279
Loss = 2.6669e-04, PNorm = 39.2351, GNorm = 0.0127, lr_0 = 6.2739e-04
Validation prc-auc = 0.343036
Epoch 280
Validation prc-auc = 0.343036
Epoch 281
Validation prc-auc = 0.343036
Epoch 282
Validation prc-auc = 0.343036
Epoch 283
Validation prc-auc = 0.342950
Epoch 284
Loss = 3.9771e-04, PNorm = 39.2371, GNorm = 0.0126, lr_0 = 6.2203e-04
Validation prc-auc = 0.342865
Epoch 285
Validation prc-auc = 0.342865
Epoch 286
Validation prc-auc = 0.342865
Epoch 287
Validation prc-auc = 0.342865
Epoch 288
Validation prc-auc = 0.342865
Epoch 289
Loss = 3.5333e-04, PNorm = 39.2391, GNorm = 0.0131, lr_0 = 6.1671e-04
Validation prc-auc = 0.342865
Epoch 290
Validation prc-auc = 0.342865
Epoch 291
Validation prc-auc = 0.342971
Epoch 292
Validation prc-auc = 0.342971
Epoch 293
Validation prc-auc = 0.342971
Epoch 294
Loss = 2.7674e-04, PNorm = 39.2413, GNorm = 0.0101, lr_0 = 6.1144e-04
Validation prc-auc = 0.342971
Epoch 295
Validation prc-auc = 0.342971
Epoch 296
Validation prc-auc = 0.342613
Epoch 297
Validation prc-auc = 0.342761
Epoch 298
Validation prc-auc = 0.342590
Epoch 299
Loss = 3.5520e-04, PNorm = 39.2435, GNorm = 0.0115, lr_0 = 6.0621e-04
Validation prc-auc = 0.342430
Model 0 best validation prc-auc = 0.463867 on epoch 3
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.507854
Ensemble test prc-auc = 0.507854
Fold 4
Splitting data with seed 4
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1200, out_features=1800, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1800, out_features=1, bias=True)
  )
)
Number of parameters = 2,163,601
Moving model to cuda
Epoch 0
Validation prc-auc = 0.283181
Epoch 1
Validation prc-auc = 0.331342
Epoch 2
Validation prc-auc = 0.468614
Epoch 3
Validation prc-auc = 0.400715
Epoch 4
Loss = 6.9029e-01, PNorm = 38.0069, GNorm = 10.2634, lr_0 = 6.5000e-04
Validation prc-auc = 0.425109
Epoch 5
Validation prc-auc = 0.443033
Epoch 6
Validation prc-auc = 0.414142
Epoch 7
Validation prc-auc = 0.455377
Epoch 8
Validation prc-auc = 0.480163
Epoch 9
Loss = 2.0070e-01, PNorm = 38.1397, GNorm = 7.3166, lr_0 = 9.9743e-04
Validation prc-auc = 0.405158
Epoch 10
Validation prc-auc = 0.456515
Epoch 11
Validation prc-auc = 0.469576
Epoch 12
Validation prc-auc = 0.459803
Epoch 13
Validation prc-auc = 0.442863
Epoch 14
Loss = 4.4772e-01, PNorm = 38.3242, GNorm = 9.1308, lr_0 = 9.8890e-04
Validation prc-auc = 0.417693
Epoch 15
Validation prc-auc = 0.383262
Epoch 16
Validation prc-auc = 0.409282
Epoch 17
Validation prc-auc = 0.437166
Epoch 18
Validation prc-auc = 0.316713
Epoch 19
Loss = 3.1401e-01, PNorm = 38.4815, GNorm = 4.2152, lr_0 = 9.8045e-04
Validation prc-auc = 0.279493
Epoch 20
Validation prc-auc = 0.289936
Epoch 21
Validation prc-auc = 0.409336
Epoch 22
Validation prc-auc = 0.408963
Epoch 23
Validation prc-auc = 0.400353
Epoch 24
Loss = 1.9244e-01, PNorm = 38.5977, GNorm = 5.1946, lr_0 = 9.7207e-04
Validation prc-auc = 0.419028
Epoch 25
Validation prc-auc = 0.432737
Epoch 26
Validation prc-auc = 0.429551
Epoch 27
Validation prc-auc = 0.437537
Epoch 28
Validation prc-auc = 0.433955
Epoch 29
Loss = 1.4910e-01, PNorm = 38.6897, GNorm = 1.8806, lr_0 = 9.6376e-04
Validation prc-auc = 0.401953
Epoch 30
Validation prc-auc = 0.402625
Epoch 31
Validation prc-auc = 0.397409
Epoch 32
Validation prc-auc = 0.384008
Epoch 33
Validation prc-auc = 0.426579
Epoch 34
Loss = 4.3782e-02, PNorm = 38.7540, GNorm = 1.3747, lr_0 = 9.5552e-04
Validation prc-auc = 0.400049
Epoch 35
Validation prc-auc = 0.396977
Epoch 36
Validation prc-auc = 0.335637
Epoch 37
Validation prc-auc = 0.297245
Epoch 38
Validation prc-auc = 0.259492
Epoch 39
Loss = 2.8149e-02, PNorm = 38.7943, GNorm = 0.6416, lr_0 = 9.4735e-04
Validation prc-auc = 0.270874
Epoch 40
Validation prc-auc = 0.293013
Epoch 41
Validation prc-auc = 0.308661
Epoch 42
Validation prc-auc = 0.328488
Epoch 43
Validation prc-auc = 0.338219
Epoch 44
Loss = 3.7131e-03, PNorm = 38.8228, GNorm = 0.1182, lr_0 = 9.3925e-04
Validation prc-auc = 0.337825
Epoch 45
Validation prc-auc = 0.339246
Epoch 46
Validation prc-auc = 0.348562
Epoch 47
Validation prc-auc = 0.354643
Epoch 48
Validation prc-auc = 0.354266
Epoch 49
Loss = 1.3730e-02, PNorm = 38.8442, GNorm = 1.4815, lr_0 = 9.3122e-04
Validation prc-auc = 0.354193
Epoch 50
Validation prc-auc = 0.353990
Epoch 51
Validation prc-auc = 0.365938
Epoch 52
Validation prc-auc = 0.416416
Epoch 53
Validation prc-auc = 0.416816
Epoch 54
Loss = 2.2881e-03, PNorm = 38.8602, GNorm = 0.0504, lr_0 = 9.2326e-04
Validation prc-auc = 0.445422
Epoch 55
Validation prc-auc = 0.435043
Epoch 56
Validation prc-auc = 0.436408
Epoch 57
Validation prc-auc = 0.436681
Epoch 58
Validation prc-auc = 0.435153
Epoch 59
Loss = 5.2819e-03, PNorm = 38.8706, GNorm = 0.1945, lr_0 = 9.1537e-04
Validation prc-auc = 0.420171
Epoch 60
Validation prc-auc = 0.417575
Epoch 61
Validation prc-auc = 0.428748
Epoch 62
Validation prc-auc = 0.428401
Epoch 63
Validation prc-auc = 0.418757
Epoch 64
Loss = 3.9719e-03, PNorm = 38.8796, GNorm = 0.0468, lr_0 = 9.0754e-04
Validation prc-auc = 0.413602
Epoch 65
Validation prc-auc = 0.422301
Epoch 66
Validation prc-auc = 0.424657
Epoch 67
Validation prc-auc = 0.428745
Epoch 68
Validation prc-auc = 0.428149
Epoch 69
Loss = 2.8019e-02, PNorm = 38.8905, GNorm = 0.0849, lr_0 = 8.9978e-04
Validation prc-auc = 0.425020
Epoch 70
Validation prc-auc = 0.409588
Epoch 71
Validation prc-auc = 0.404402
Epoch 72
Validation prc-auc = 0.411335
Epoch 73
Validation prc-auc = 0.415150
Epoch 74
Loss = 5.3642e-02, PNorm = 38.9085, GNorm = 2.1616, lr_0 = 8.9209e-04
Validation prc-auc = 0.421079
Epoch 75
Validation prc-auc = 0.429769
Epoch 76
Validation prc-auc = 0.444806
Epoch 77
Validation prc-auc = 0.446559
Epoch 78
Validation prc-auc = 0.405082
Epoch 79
Loss = 1.2459e-02, PNorm = 38.9299, GNorm = 0.5601, lr_0 = 8.8447e-04
Validation prc-auc = 0.349056
Epoch 80
Validation prc-auc = 0.340862
Epoch 81
Validation prc-auc = 0.339502
Epoch 82
Validation prc-auc = 0.335619
Epoch 83
Validation prc-auc = 0.331644
Epoch 84
Loss = 1.0929e-02, PNorm = 38.9456, GNorm = 2.3547, lr_0 = 8.7691e-04
Validation prc-auc = 0.330345
Epoch 85
Validation prc-auc = 0.334840
Epoch 86
Validation prc-auc = 0.333498
Epoch 87
Validation prc-auc = 0.339407
Epoch 88
Validation prc-auc = 0.352658
Epoch 89
Loss = 1.5564e-03, PNorm = 38.9578, GNorm = 0.0920, lr_0 = 8.6941e-04
Validation prc-auc = 0.357910
Epoch 90
Validation prc-auc = 0.349288
Epoch 91
Validation prc-auc = 0.357352
Epoch 92
Validation prc-auc = 0.358682
Epoch 93
Validation prc-auc = 0.359085
Epoch 94
Loss = 2.0440e-02, PNorm = 38.9682, GNorm = 3.9044, lr_0 = 8.6198e-04
Validation prc-auc = 0.358949
Epoch 95
Validation prc-auc = 0.349507
Epoch 96
Validation prc-auc = 0.341747
Epoch 97
Validation prc-auc = 0.329578
Epoch 98
Validation prc-auc = 0.342532
Epoch 99
Loss = 2.0550e-03, PNorm = 38.9818, GNorm = 0.0892, lr_0 = 8.5461e-04
Validation prc-auc = 0.338668
Epoch 100
Validation prc-auc = 0.339311
Epoch 101
Validation prc-auc = 0.339702
Epoch 102
Validation prc-auc = 0.343207
Epoch 103
Validation prc-auc = 0.392323
Epoch 104
Loss = 2.9047e-02, PNorm = 38.9975, GNorm = 4.2818, lr_0 = 8.4730e-04
Validation prc-auc = 0.393239
Epoch 105
Validation prc-auc = 0.340619
Epoch 106
Validation prc-auc = 0.340197
Epoch 107
Validation prc-auc = 0.341623
Epoch 108
Validation prc-auc = 0.333837
Epoch 109
Loss = 6.3262e-03, PNorm = 39.0164, GNorm = 0.5690, lr_0 = 8.4006e-04
Validation prc-auc = 0.322547
Epoch 110
Validation prc-auc = 0.372238
Epoch 111
Validation prc-auc = 0.370734
Epoch 112
Validation prc-auc = 0.363984
Epoch 113
Validation prc-auc = 0.361804
Epoch 114
Loss = 5.2540e-03, PNorm = 39.0334, GNorm = 0.1851, lr_0 = 8.3288e-04
Validation prc-auc = 0.368082
Epoch 115
Validation prc-auc = 0.366867
Epoch 116
Validation prc-auc = 0.365596
Epoch 117
Validation prc-auc = 0.414504
Epoch 118
Validation prc-auc = 0.420701
Epoch 119
Loss = 4.7602e-03, PNorm = 39.0472, GNorm = 0.3275, lr_0 = 8.2576e-04
Validation prc-auc = 0.419398
Epoch 120
Validation prc-auc = 0.417657
Epoch 121
Validation prc-auc = 0.421513
Epoch 122
Validation prc-auc = 0.420594
Epoch 123
Validation prc-auc = 0.418171
Epoch 124
Loss = 3.7614e-03, PNorm = 39.0629, GNorm = 0.1061, lr_0 = 8.1870e-04
Validation prc-auc = 0.416132
Epoch 125
Validation prc-auc = 0.415122
Epoch 126
Validation prc-auc = 0.409912
Epoch 127
Validation prc-auc = 0.425431
Epoch 128
Validation prc-auc = 0.365891
Epoch 129
Loss = 1.4146e-03, PNorm = 39.0872, GNorm = 0.0212, lr_0 = 8.1170e-04
Validation prc-auc = 0.355579
Epoch 130
Validation prc-auc = 0.356496
Epoch 131
Validation prc-auc = 0.325739
Epoch 132
Validation prc-auc = 0.335519
Epoch 133
Validation prc-auc = 0.417453
Epoch 134
Loss = 5.9390e-03, PNorm = 39.1129, GNorm = 0.5092, lr_0 = 8.0476e-04
Validation prc-auc = 0.419056
Epoch 135
Validation prc-auc = 0.421580
Epoch 136
Validation prc-auc = 0.423950
Epoch 137
Validation prc-auc = 0.423206
Epoch 138
Validation prc-auc = 0.423466
Epoch 139
Loss = 1.5162e-03, PNorm = 39.1334, GNorm = 0.0607, lr_0 = 7.9788e-04
Validation prc-auc = 0.421931
Epoch 140
Validation prc-auc = 0.417757
Epoch 141
Validation prc-auc = 0.417140
Epoch 142
Validation prc-auc = 0.417577
Epoch 143
Validation prc-auc = 0.417654
Epoch 144
Loss = 1.7694e-03, PNorm = 39.1448, GNorm = 0.0587, lr_0 = 7.9106e-04
Validation prc-auc = 0.409143
Epoch 145
Validation prc-auc = 0.410224
Epoch 146
Validation prc-auc = 0.409900
Epoch 147
Validation prc-auc = 0.400316
Epoch 148
Validation prc-auc = 0.399874
Epoch 149
Loss = 1.7308e-03, PNorm = 39.1525, GNorm = 0.0299, lr_0 = 7.8430e-04
Validation prc-auc = 0.400006
Epoch 150
Validation prc-auc = 0.398742
Epoch 151
Validation prc-auc = 0.408035
Epoch 152
Validation prc-auc = 0.408267
Epoch 153
Validation prc-auc = 0.380794
Epoch 154
Loss = 1.0110e-03, PNorm = 39.1590, GNorm = 0.0181, lr_0 = 7.7759e-04
Validation prc-auc = 0.380897
Epoch 155
Validation prc-auc = 0.380575
Epoch 156
Validation prc-auc = 0.380918
Epoch 157
Validation prc-auc = 0.380856
Epoch 158
Validation prc-auc = 0.380856
Epoch 159
Loss = 8.2614e-04, PNorm = 39.1638, GNorm = 0.0177, lr_0 = 7.7095e-04
Validation prc-auc = 0.381176
Epoch 160
Validation prc-auc = 0.381283
Epoch 161
Validation prc-auc = 0.381295
Epoch 162
Validation prc-auc = 0.389386
Epoch 163
Validation prc-auc = 0.389644
Epoch 164
Loss = 6.3156e-04, PNorm = 39.1678, GNorm = 0.0173, lr_0 = 7.6436e-04
Validation prc-auc = 0.389716
Epoch 165
Validation prc-auc = 0.389813
Epoch 166
Validation prc-auc = 0.389813
Epoch 167
Validation prc-auc = 0.389855
Epoch 168
Validation prc-auc = 0.389970
Epoch 169
Loss = 6.7312e-04, PNorm = 39.1715, GNorm = 0.0198, lr_0 = 7.5782e-04
Validation prc-auc = 0.390069
Epoch 170
Validation prc-auc = 0.390069
Epoch 171
Validation prc-auc = 0.390069
Epoch 172
Validation prc-auc = 0.390069
Epoch 173
Validation prc-auc = 0.389811
Epoch 174
Loss = 8.3844e-04, PNorm = 39.1751, GNorm = 0.0200, lr_0 = 7.5134e-04
Validation prc-auc = 0.389881
Epoch 175
Validation prc-auc = 0.389382
Epoch 176
Validation prc-auc = 0.389382
Epoch 177
Validation prc-auc = 0.388920
Epoch 178
Validation prc-auc = 0.389091
Epoch 179
Loss = 7.3194e-04, PNorm = 39.1782, GNorm = 0.0110, lr_0 = 7.4492e-04
Validation prc-auc = 0.389021
Epoch 180
Validation prc-auc = 0.389021
Epoch 181
Validation prc-auc = 0.389021
Epoch 182
Validation prc-auc = 0.388906
Epoch 183
Validation prc-auc = 0.388906
Epoch 184
Loss = 7.7533e-04, PNorm = 39.1820, GNorm = 0.0123, lr_0 = 7.3855e-04
Validation prc-auc = 0.388766
Epoch 185
Validation prc-auc = 0.388766
Epoch 186
Validation prc-auc = 0.388698
Epoch 187
Validation prc-auc = 0.388586
Epoch 188
Validation prc-auc = 0.388469
Epoch 189
Loss = 9.5177e-04, PNorm = 39.1857, GNorm = 0.0159, lr_0 = 7.3224e-04
Validation prc-auc = 0.388469
Epoch 190
Validation prc-auc = 0.388651
Epoch 191
Validation prc-auc = 0.388651
Epoch 192
Validation prc-auc = 0.388831
Epoch 193
Validation prc-auc = 0.388831
Epoch 194
Loss = 6.3388e-04, PNorm = 39.1893, GNorm = 0.0143, lr_0 = 7.2598e-04
Validation prc-auc = 0.388761
Epoch 195
Validation prc-auc = 0.388761
Epoch 196
Validation prc-auc = 0.388943
Epoch 197
Validation prc-auc = 0.388943
Epoch 198
Validation prc-auc = 0.388768
Epoch 199
Loss = 5.4202e-04, PNorm = 39.1928, GNorm = 0.0225, lr_0 = 7.1977e-04
Validation prc-auc = 0.388697
Epoch 200
Validation prc-auc = 0.388943
Epoch 201
Validation prc-auc = 0.388943
Epoch 202
Validation prc-auc = 0.388943
Epoch 203
Validation prc-auc = 0.388839
Epoch 204
Loss = 4.6654e-04, PNorm = 39.1963, GNorm = 0.0104, lr_0 = 7.1362e-04
Validation prc-auc = 0.388839
Epoch 205
Validation prc-auc = 0.388839
Epoch 206
Validation prc-auc = 0.388839
Epoch 207
Validation prc-auc = 0.388768
Epoch 208
Validation prc-auc = 0.388697
Epoch 209
Loss = 5.3734e-04, PNorm = 39.1995, GNorm = 0.0145, lr_0 = 7.0752e-04
Validation prc-auc = 0.388697
Epoch 210
Validation prc-auc = 0.388697
Epoch 211
Validation prc-auc = 0.388697
Epoch 212
Validation prc-auc = 0.388461
Epoch 213
Validation prc-auc = 0.388461
Epoch 214
Loss = 4.3451e-04, PNorm = 39.2024, GNorm = 0.0093, lr_0 = 7.0147e-04
Validation prc-auc = 0.388532
Epoch 215
Validation prc-auc = 0.388464
Epoch 216
Validation prc-auc = 0.388464
Epoch 217
Validation prc-auc = 0.388464
Epoch 218
Validation prc-auc = 0.388464
Epoch 219
Loss = 6.0673e-04, PNorm = 39.2053, GNorm = 0.0470, lr_0 = 6.9548e-04
Validation prc-auc = 0.388700
Epoch 220
Validation prc-auc = 0.388563
Epoch 221
Validation prc-auc = 0.388563
Epoch 222
Validation prc-auc = 0.388563
Epoch 223
Validation prc-auc = 0.388563
Epoch 224
Loss = 3.8160e-04, PNorm = 39.2081, GNorm = 0.0101, lr_0 = 6.8953e-04
Validation prc-auc = 0.388563
Epoch 225
Validation prc-auc = 0.388563
Epoch 226
Validation prc-auc = 0.388563
Epoch 227
Validation prc-auc = 0.388563
Epoch 228
Validation prc-auc = 0.388563
Epoch 229
Loss = 5.6009e-04, PNorm = 39.2111, GNorm = 0.0249, lr_0 = 6.8364e-04
Validation prc-auc = 0.388789
Epoch 230
Validation prc-auc = 0.388789
Epoch 231
Validation prc-auc = 0.388856
Epoch 232
Validation prc-auc = 0.388856
Epoch 233
Validation prc-auc = 0.388926
Epoch 234
Loss = 5.0649e-04, PNorm = 39.2144, GNorm = 0.0193, lr_0 = 6.7779e-04
Validation prc-auc = 0.388856
Epoch 235
Validation prc-auc = 0.388630
Epoch 236
Validation prc-auc = 0.388630
Epoch 237
Validation prc-auc = 0.388697
Epoch 238
Validation prc-auc = 0.388697
Epoch 239
Loss = 3.6677e-04, PNorm = 39.2178, GNorm = 0.0094, lr_0 = 6.7200e-04
Validation prc-auc = 0.388697
Epoch 240
Validation prc-auc = 0.388768
Epoch 241
Validation prc-auc = 0.388700
Epoch 242
Validation prc-auc = 0.388700
Epoch 243
Validation prc-auc = 0.388700
Epoch 244
Loss = 2.6397e-04, PNorm = 39.2206, GNorm = 0.0132, lr_0 = 6.6625e-04
Validation prc-auc = 0.388700
Epoch 245
Validation prc-auc = 0.388700
Epoch 246
Validation prc-auc = 0.388700
Epoch 247
Validation prc-auc = 0.388700
Epoch 248
Validation prc-auc = 0.388700
Epoch 249
Loss = 3.2883e-04, PNorm = 39.2233, GNorm = 0.0099, lr_0 = 6.6056e-04
Validation prc-auc = 0.388700
Epoch 250
Validation prc-auc = 0.388700
Epoch 251
Validation prc-auc = 0.388700
Epoch 252
Validation prc-auc = 0.388926
Epoch 253
Validation prc-auc = 0.388926
Epoch 254
Loss = 3.1155e-04, PNorm = 39.2261, GNorm = 0.0159, lr_0 = 6.5491e-04
Validation prc-auc = 0.389044
Epoch 255
Validation prc-auc = 0.389044
Epoch 256
Validation prc-auc = 0.389044
Epoch 257
Validation prc-auc = 0.388926
Epoch 258
Validation prc-auc = 0.388700
Epoch 259
Loss = 4.3941e-04, PNorm = 39.2292, GNorm = 0.0074, lr_0 = 6.4931e-04
Validation prc-auc = 0.388700
Epoch 260
Validation prc-auc = 0.388700
Epoch 261
Validation prc-auc = 0.388700
Epoch 262
Validation prc-auc = 0.388700
Epoch 263
Validation prc-auc = 0.388700
Epoch 264
Loss = 2.8123e-04, PNorm = 39.2321, GNorm = 0.0072, lr_0 = 6.4376e-04
Validation prc-auc = 0.388700
Epoch 265
Validation prc-auc = 0.388630
Epoch 266
Validation prc-auc = 0.388630
Epoch 267
Validation prc-auc = 0.388630
Epoch 268
Validation prc-auc = 0.388630
Epoch 269
Loss = 4.1437e-04, PNorm = 39.2347, GNorm = 0.0145, lr_0 = 6.3826e-04
Validation prc-auc = 0.388563
Epoch 270
Validation prc-auc = 0.388563
Epoch 271
Validation prc-auc = 0.388563
Epoch 272
Validation prc-auc = 0.388461
Epoch 273
Validation prc-auc = 0.388461
Epoch 274
Loss = 2.4701e-04, PNorm = 39.2376, GNorm = 0.0087, lr_0 = 6.3280e-04
Validation prc-auc = 0.388461
Epoch 275
Validation prc-auc = 0.388461
Epoch 276
Validation prc-auc = 0.388461
Epoch 277
Validation prc-auc = 0.388461
Epoch 278
Validation prc-auc = 0.388461
Epoch 279
Loss = 3.6009e-04, PNorm = 39.2405, GNorm = 0.0095, lr_0 = 6.2739e-04
Validation prc-auc = 0.388461
Epoch 280
Validation prc-auc = 0.388244
Epoch 281
Validation prc-auc = 0.388244
Epoch 282
Validation prc-auc = 0.388244
Epoch 283
Validation prc-auc = 0.388244
Epoch 284
Loss = 3.6854e-04, PNorm = 39.2435, GNorm = 0.0165, lr_0 = 6.2203e-04
Validation prc-auc = 0.388244
Epoch 285
Validation prc-auc = 0.388244
Epoch 286
Validation prc-auc = 0.388244
Epoch 287
Validation prc-auc = 0.388244
Epoch 288
Validation prc-auc = 0.388244
Epoch 289
Loss = 4.3239e-04, PNorm = 39.2465, GNorm = 0.0141, lr_0 = 6.1671e-04
Validation prc-auc = 0.388244
Epoch 290
Validation prc-auc = 0.388177
Epoch 291
Validation prc-auc = 0.388630
Epoch 292
Validation prc-auc = 0.388630
Epoch 293
Validation prc-auc = 0.388630
Epoch 294
Loss = 2.6104e-04, PNorm = 39.2495, GNorm = 0.0109, lr_0 = 6.1144e-04
Validation prc-auc = 0.388630
Epoch 295
Validation prc-auc = 0.388630
Epoch 296
Validation prc-auc = 0.388630
Epoch 297
Validation prc-auc = 0.388630
Epoch 298
Validation prc-auc = 0.388630
Epoch 299
Loss = 3.5093e-04, PNorm = 39.2529, GNorm = 0.0060, lr_0 = 6.0621e-04
Validation prc-auc = 0.388630
Model 0 best validation prc-auc = 0.480163 on epoch 8
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.460104
Ensemble test prc-auc = 0.460104
Fold 5
Splitting data with seed 5
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1200, out_features=1800, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1800, out_features=1, bias=True)
  )
)
Number of parameters = 2,163,601
Moving model to cuda
Epoch 0
Validation prc-auc = 0.387631
Epoch 1
Validation prc-auc = 0.324837
Epoch 2
Validation prc-auc = 0.451260
Epoch 3
Validation prc-auc = 0.506974
Epoch 4
Loss = 6.8056e-01, PNorm = 38.0049, GNorm = 5.2982, lr_0 = 6.5000e-04
Validation prc-auc = 0.473085
Epoch 5
Validation prc-auc = 0.540955
Epoch 6
Validation prc-auc = 0.565063
Epoch 7
Validation prc-auc = 0.586030
Epoch 8
Validation prc-auc = 0.574938
Epoch 9
Loss = 1.5242e-01, PNorm = 38.1324, GNorm = 6.2761, lr_0 = 9.9743e-04
Validation prc-auc = 0.524460
Epoch 10
Validation prc-auc = 0.460648
Epoch 11
Validation prc-auc = 0.352705
Epoch 12
Validation prc-auc = 0.304054
Epoch 13
Validation prc-auc = 0.286422
Epoch 14
Loss = 2.2981e-01, PNorm = 38.2715, GNorm = 4.5630, lr_0 = 9.8890e-04
Validation prc-auc = 0.322116
Epoch 15
Validation prc-auc = 0.344065
Epoch 16
Validation prc-auc = 0.353246
Epoch 17
Validation prc-auc = 0.347068
Epoch 18
Validation prc-auc = 0.409544
Epoch 19
Loss = 5.3821e-02, PNorm = 38.3770, GNorm = 1.4759, lr_0 = 9.8045e-04
Validation prc-auc = 0.398846
Epoch 20
Validation prc-auc = 0.391818
Epoch 21
Validation prc-auc = 0.385017
Epoch 22
Validation prc-auc = 0.378295
Epoch 23
Validation prc-auc = 0.389127
Epoch 24
Loss = 3.6199e-02, PNorm = 38.4503, GNorm = 2.4056, lr_0 = 9.7207e-04
Validation prc-auc = 0.400118
Epoch 25
Validation prc-auc = 0.374400
Epoch 26
Validation prc-auc = 0.377517
Epoch 27
Validation prc-auc = 0.363728
Epoch 28
Validation prc-auc = 0.317784
Epoch 29
Loss = 1.0892e-01, PNorm = 38.5203, GNorm = 4.0369, lr_0 = 9.6376e-04
Validation prc-auc = 0.326192
Epoch 30
Validation prc-auc = 0.348747
Epoch 31
Validation prc-auc = 0.399971
Epoch 32
Validation prc-auc = 0.435005
Epoch 33
Validation prc-auc = 0.393049
Epoch 34
Loss = 1.2966e-02, PNorm = 38.5770, GNorm = 0.2947, lr_0 = 9.5552e-04
Validation prc-auc = 0.387356
Epoch 35
Validation prc-auc = 0.372639
Epoch 36
Validation prc-auc = 0.382606
Epoch 37
Validation prc-auc = 0.392196
Epoch 38
Validation prc-auc = 0.373664
Epoch 39
Loss = 4.1370e-02, PNorm = 38.6242, GNorm = 1.5592, lr_0 = 9.4735e-04
Validation prc-auc = 0.399705
Epoch 40
Validation prc-auc = 0.331643
Epoch 41
Validation prc-auc = 0.305586
Epoch 42
Validation prc-auc = 0.303374
Epoch 43
Validation prc-auc = 0.281478
Epoch 44
Loss = 4.7984e-02, PNorm = 38.6692, GNorm = 2.0511, lr_0 = 9.3925e-04
Validation prc-auc = 0.275686
Epoch 45
Validation prc-auc = 0.265915
Epoch 46
Validation prc-auc = 0.255243
Epoch 47
Validation prc-auc = 0.262342
Epoch 48
Validation prc-auc = 0.256991
Epoch 49
Loss = 1.5371e-02, PNorm = 38.7070, GNorm = 1.1213, lr_0 = 9.3122e-04
Validation prc-auc = 0.260633
Epoch 50
Validation prc-auc = 0.253205
Epoch 51
Validation prc-auc = 0.259029
Epoch 52
Validation prc-auc = 0.251147
Epoch 53
Validation prc-auc = 0.252270
Epoch 54
Loss = 3.0145e-02, PNorm = 38.7429, GNorm = 4.5740, lr_0 = 9.2326e-04
Validation prc-auc = 0.242706
Epoch 55
Validation prc-auc = 0.266703
Epoch 56
Validation prc-auc = 0.271452
Epoch 57
Validation prc-auc = 0.293339
Epoch 58
Validation prc-auc = 0.247472
Epoch 59
Loss = 9.4449e-03, PNorm = 38.7968, GNorm = 1.0512, lr_0 = 9.1537e-04
Validation prc-auc = 0.250680
Epoch 60
Validation prc-auc = 0.298083
Epoch 61
Validation prc-auc = 0.323380
Epoch 62
Validation prc-auc = 0.270296
Epoch 63
Validation prc-auc = 0.330820
Epoch 64
Loss = 1.8974e-01, PNorm = 38.8847, GNorm = 9.9274, lr_0 = 9.0754e-04
Validation prc-auc = 0.344683
Epoch 65
Validation prc-auc = 0.356543
Epoch 66
Validation prc-auc = 0.354735
Epoch 67
Validation prc-auc = 0.379681
Epoch 68
Validation prc-auc = 0.341007
Epoch 69
Loss = 7.7757e-02, PNorm = 38.9822, GNorm = 3.2512, lr_0 = 8.9978e-04
Validation prc-auc = 0.282364
Epoch 70
Validation prc-auc = 0.279261
Epoch 71
Validation prc-auc = 0.278575
Epoch 72
Validation prc-auc = 0.287709
Epoch 73
Validation prc-auc = 0.273362
Epoch 74
Loss = 3.4274e-02, PNorm = 39.0778, GNorm = 2.9597, lr_0 = 8.9209e-04
Validation prc-auc = 0.296219
Epoch 75
Validation prc-auc = 0.322351
Epoch 76
Validation prc-auc = 0.269106
Epoch 77
Validation prc-auc = 0.249949
Epoch 78
Validation prc-auc = 0.255920
Epoch 79
Loss = 2.1365e-02, PNorm = 39.1437, GNorm = 0.1115, lr_0 = 8.8447e-04
Validation prc-auc = 0.259579
Epoch 80
Validation prc-auc = 0.277372
Epoch 81
Validation prc-auc = 0.283964
Epoch 82
Validation prc-auc = 0.302530
Epoch 83
Validation prc-auc = 0.320507
Epoch 84
Loss = 2.4579e-03, PNorm = 39.1884, GNorm = 0.0995, lr_0 = 8.7691e-04
Validation prc-auc = 0.299848
Epoch 85
Validation prc-auc = 0.298114
Epoch 86
Validation prc-auc = 0.294102
Epoch 87
Validation prc-auc = 0.298472
Epoch 88
Validation prc-auc = 0.306092
Epoch 89
Loss = 6.9736e-03, PNorm = 39.2127, GNorm = 0.7615, lr_0 = 8.6941e-04
Validation prc-auc = 0.306038
Epoch 90
Validation prc-auc = 0.302886
Epoch 91
Validation prc-auc = 0.303110
Epoch 92
Validation prc-auc = 0.317556
Epoch 93
Validation prc-auc = 0.322223
Epoch 94
Loss = 3.7087e-03, PNorm = 39.2255, GNorm = 0.0854, lr_0 = 8.6198e-04
Validation prc-auc = 0.322777
Epoch 95
Validation prc-auc = 0.312865
Epoch 96
Validation prc-auc = 0.311335
Epoch 97
Validation prc-auc = 0.311490
Epoch 98
Validation prc-auc = 0.309508
Epoch 99
Loss = 1.5036e-03, PNorm = 39.2346, GNorm = 0.0653, lr_0 = 8.5461e-04
Validation prc-auc = 0.310252
Epoch 100
Validation prc-auc = 0.311460
Epoch 101
Validation prc-auc = 0.312422
Epoch 102
Validation prc-auc = 0.316297
Epoch 103
Validation prc-auc = 0.316846
Epoch 104
Loss = 1.2862e-03, PNorm = 39.2400, GNorm = 0.0907, lr_0 = 8.4730e-04
Validation prc-auc = 0.316732
Epoch 105
Validation prc-auc = 0.315796
Epoch 106
Validation prc-auc = 0.315366
Epoch 107
Validation prc-auc = 0.315520
Epoch 108
Validation prc-auc = 0.315631
Epoch 109
Loss = 8.8143e-04, PNorm = 39.2440, GNorm = 0.0303, lr_0 = 8.4006e-04
Validation prc-auc = 0.315103
Epoch 110
Validation prc-auc = 0.315103
Epoch 111
Validation prc-auc = 0.315103
Epoch 112
Validation prc-auc = 0.315103
Epoch 113
Validation prc-auc = 0.314208
Epoch 114
Loss = 1.0909e-03, PNorm = 39.2475, GNorm = 0.0298, lr_0 = 8.3288e-04
Validation prc-auc = 0.319051
Epoch 115
Validation prc-auc = 0.324880
Epoch 116
Validation prc-auc = 0.324774
Epoch 117
Validation prc-auc = 0.325121
Epoch 118
Validation prc-auc = 0.325449
Epoch 119
Loss = 9.3772e-04, PNorm = 39.2509, GNorm = 0.0191, lr_0 = 8.2576e-04
Validation prc-auc = 0.326431
Epoch 120
Validation prc-auc = 0.326602
Epoch 121
Validation prc-auc = 0.326743
Epoch 122
Validation prc-auc = 0.327089
Epoch 123
Validation prc-auc = 0.327481
Epoch 124
Loss = 9.4169e-04, PNorm = 39.2536, GNorm = 0.0350, lr_0 = 8.1870e-04
Validation prc-auc = 0.329014
Epoch 125
Validation prc-auc = 0.329014
Epoch 126
Validation prc-auc = 0.329081
Epoch 127
Validation prc-auc = 0.329081
Epoch 128
Validation prc-auc = 0.329012
Epoch 129
Loss = 9.7891e-04, PNorm = 39.2561, GNorm = 0.0500, lr_0 = 8.1170e-04
Validation prc-auc = 0.328947
Epoch 130
Validation prc-auc = 0.328848
Epoch 131
Validation prc-auc = 0.328098
Epoch 132
Validation prc-auc = 0.328098
Epoch 133
Validation prc-auc = 0.328098
Epoch 134
Loss = 4.7558e-04, PNorm = 39.2590, GNorm = 0.0291, lr_0 = 8.0476e-04
Validation prc-auc = 0.329297
Epoch 135
Validation prc-auc = 0.329297
Epoch 136
Validation prc-auc = 0.329442
Epoch 137
Validation prc-auc = 0.329592
Epoch 138
Validation prc-auc = 0.329592
Epoch 139
Loss = 5.7967e-04, PNorm = 39.2616, GNorm = 0.0213, lr_0 = 7.9788e-04
Validation prc-auc = 0.329592
Epoch 140
Validation prc-auc = 0.329493
Epoch 141
Validation prc-auc = 0.329514
Epoch 142
Validation prc-auc = 0.329514
Epoch 143
Validation prc-auc = 0.329348
Epoch 144
Loss = 4.5644e-04, PNorm = 39.2642, GNorm = 0.0118, lr_0 = 7.9106e-04
Validation prc-auc = 0.329636
Epoch 145
Validation prc-auc = 0.330155
Epoch 146
Validation prc-auc = 0.330249
Epoch 147
Validation prc-auc = 0.329884
Epoch 148
Validation prc-auc = 0.329884
Epoch 149
Loss = 6.2653e-04, PNorm = 39.2672, GNorm = 0.0376, lr_0 = 7.8430e-04
Validation prc-auc = 0.329884
Epoch 150
Validation prc-auc = 0.329884
Epoch 151
Validation prc-auc = 0.329884
Epoch 152
Validation prc-auc = 0.329173
Epoch 153
Validation prc-auc = 0.328992
Epoch 154
Loss = 4.0847e-04, PNorm = 39.2698, GNorm = 0.0091, lr_0 = 7.7759e-04
Validation prc-auc = 0.328992
Epoch 155
Validation prc-auc = 0.329282
Epoch 156
Validation prc-auc = 0.329282
Epoch 157
Validation prc-auc = 0.329436
Epoch 158
Validation prc-auc = 0.329596
Epoch 159
Loss = 5.5569e-04, PNorm = 39.2724, GNorm = 0.0142, lr_0 = 7.7095e-04
Validation prc-auc = 0.338354
Epoch 160
Validation prc-auc = 0.339175
Epoch 161
Validation prc-auc = 0.339126
Epoch 162
Validation prc-auc = 0.339126
Epoch 163
Validation prc-auc = 0.339126
Epoch 164
Loss = 7.4709e-04, PNorm = 39.2756, GNorm = 0.0309, lr_0 = 7.6436e-04
Validation prc-auc = 0.339126
Epoch 165
Validation prc-auc = 0.339126
Epoch 166
Validation prc-auc = 0.339126
Epoch 167
Validation prc-auc = 0.339126
Epoch 168
Validation prc-auc = 0.339023
Epoch 169
Loss = 5.8105e-04, PNorm = 39.2787, GNorm = 0.0157, lr_0 = 7.5782e-04
Validation prc-auc = 0.339023
Epoch 170
Validation prc-auc = 0.338924
Epoch 171
Validation prc-auc = 0.338990
Epoch 172
Validation prc-auc = 0.338539
Epoch 173
Validation prc-auc = 0.338637
Epoch 174
Loss = 6.4195e-04, PNorm = 39.2823, GNorm = 0.0148, lr_0 = 7.5134e-04
Validation prc-auc = 0.338637
Epoch 175
Validation prc-auc = 0.339023
Epoch 176
Validation prc-auc = 0.339126
Epoch 177
Validation prc-auc = 0.339227
Epoch 178
Validation prc-auc = 0.338783
Epoch 179
Loss = 4.8072e-04, PNorm = 39.2858, GNorm = 0.0150, lr_0 = 7.4492e-04
Validation prc-auc = 0.338883
Epoch 180
Validation prc-auc = 0.338718
Epoch 181
Validation prc-auc = 0.338232
Epoch 182
Validation prc-auc = 0.337779
Epoch 183
Validation prc-auc = 0.337690
Epoch 184
Loss = 5.5694e-04, PNorm = 39.2893, GNorm = 0.0138, lr_0 = 7.3855e-04
Validation prc-auc = 0.337562
Epoch 185
Validation prc-auc = 0.337347
Epoch 186
Validation prc-auc = 0.337475
Epoch 187
Validation prc-auc = 0.337475
Epoch 188
Validation prc-auc = 0.337475
Epoch 189
Loss = 4.9474e-04, PNorm = 39.2926, GNorm = 0.0160, lr_0 = 7.3224e-04
Validation prc-auc = 0.337147
Epoch 190
Validation prc-auc = 0.339387
Epoch 191
Validation prc-auc = 0.339242
Epoch 192
Validation prc-auc = 0.330829
Epoch 193
Validation prc-auc = 0.330927
Epoch 194
Loss = 6.7494e-04, PNorm = 39.2965, GNorm = 0.0379, lr_0 = 7.2598e-04
Validation prc-auc = 0.331264
Epoch 195
Validation prc-auc = 0.331237
Epoch 196
Validation prc-auc = 0.333470
Epoch 197
Validation prc-auc = 0.333372
Epoch 198
Validation prc-auc = 0.333372
Epoch 199
Loss = 4.2511e-04, PNorm = 39.2998, GNorm = 0.0138, lr_0 = 7.1977e-04
Validation prc-auc = 0.336859
Epoch 200
Validation prc-auc = 0.336859
Epoch 201
Validation prc-auc = 0.345487
Epoch 202
Validation prc-auc = 0.345317
Epoch 203
Validation prc-auc = 0.345712
Epoch 204
Loss = 3.9708e-04, PNorm = 39.3031, GNorm = 0.0140, lr_0 = 7.1362e-04
Validation prc-auc = 0.345638
Epoch 205
Validation prc-auc = 0.345712
Epoch 206
Validation prc-auc = 0.345973
Epoch 207
Validation prc-auc = 0.346245
Epoch 208
Validation prc-auc = 0.346245
Epoch 209
Loss = 3.8205e-04, PNorm = 39.3068, GNorm = 0.0099, lr_0 = 7.0752e-04
Validation prc-auc = 0.346345
Epoch 210
Validation prc-auc = 0.346345
Epoch 211
Validation prc-auc = 0.346710
Epoch 212
Validation prc-auc = 0.346909
Epoch 213
Validation prc-auc = 0.347294
Epoch 214
Loss = 4.8083e-04, PNorm = 39.3106, GNorm = 0.0119, lr_0 = 7.0147e-04
Validation prc-auc = 0.347294
Epoch 215
Validation prc-auc = 0.347294
Epoch 216
Validation prc-auc = 0.347506
Epoch 217
Validation prc-auc = 0.347617
Epoch 218
Validation prc-auc = 0.344475
Epoch 219
Loss = 3.6275e-04, PNorm = 39.3143, GNorm = 0.0087, lr_0 = 6.9548e-04
Validation prc-auc = 0.344475
Epoch 220
Validation prc-auc = 0.344618
Epoch 221
Validation prc-auc = 0.344515
Epoch 222
Validation prc-auc = 0.344515
Epoch 223
Validation prc-auc = 0.344515
Epoch 224
Loss = 5.1905e-04, PNorm = 39.3174, GNorm = 0.0178, lr_0 = 6.8953e-04
Validation prc-auc = 0.344130
Epoch 225
Validation prc-auc = 0.344130
Epoch 226
Validation prc-auc = 0.344130
Epoch 227
Validation prc-auc = 0.344029
Epoch 228
Validation prc-auc = 0.343875
Epoch 229
Loss = 2.8304e-04, PNorm = 39.3211, GNorm = 0.0136, lr_0 = 6.8364e-04
Validation prc-auc = 0.343766
Epoch 230
Validation prc-auc = 0.346796
Epoch 231
Validation prc-auc = 0.346905
Epoch 232
Validation prc-auc = 0.343909
Epoch 233
Validation prc-auc = 0.343904
Epoch 234
Loss = 4.7106e-04, PNorm = 39.3246, GNorm = 0.0139, lr_0 = 6.7779e-04
Validation prc-auc = 0.343904
Epoch 235
Validation prc-auc = 0.343904
Epoch 236
Validation prc-auc = 0.343904
Epoch 237
Validation prc-auc = 0.343839
Epoch 238
Validation prc-auc = 0.344084
Epoch 239
Loss = 4.6820e-04, PNorm = 39.3285, GNorm = 0.0182, lr_0 = 6.7200e-04
Validation prc-auc = 0.344193
Epoch 240
Validation prc-auc = 0.344193
Epoch 241
Validation prc-auc = 0.341648
Epoch 242
Validation prc-auc = 0.341648
Epoch 243
Validation prc-auc = 0.341648
Epoch 244
Loss = 3.7373e-04, PNorm = 39.3321, GNorm = 0.0156, lr_0 = 6.6625e-04
Validation prc-auc = 0.341648
Epoch 245
Validation prc-auc = 0.341891
Epoch 246
Validation prc-auc = 0.344436
Epoch 247
Validation prc-auc = 0.344436
Epoch 248
Validation prc-auc = 0.344436
Epoch 249
Loss = 3.0648e-04, PNorm = 39.3354, GNorm = 0.0170, lr_0 = 6.6056e-04
Validation prc-auc = 0.344436
Epoch 250
Validation prc-auc = 0.344500
Epoch 251
Validation prc-auc = 0.344618
Epoch 252
Validation prc-auc = 0.345954
Epoch 253
Validation prc-auc = 0.345954
Epoch 254
Loss = 3.8820e-04, PNorm = 39.3383, GNorm = 0.0068, lr_0 = 6.5491e-04
Validation prc-auc = 0.345954
Epoch 255
Validation prc-auc = 0.345954
Epoch 256
Validation prc-auc = 0.346210
Epoch 257
Validation prc-auc = 0.346210
Epoch 258
Validation prc-auc = 0.345954
Epoch 259
Loss = 2.9720e-04, PNorm = 39.3416, GNorm = 0.0110, lr_0 = 6.4931e-04
Validation prc-auc = 0.346097
Epoch 260
Validation prc-auc = 0.346223
Epoch 261
Validation prc-auc = 0.346124
Epoch 262
Validation prc-auc = 0.349155
Epoch 263
Validation prc-auc = 0.349080
Epoch 264
Loss = 4.1794e-04, PNorm = 39.3455, GNorm = 0.0085, lr_0 = 6.4376e-04
Validation prc-auc = 0.348921
Epoch 265
Validation prc-auc = 0.348812
Epoch 266
Validation prc-auc = 0.349011
Epoch 267
Validation prc-auc = 0.349188
Epoch 268
Validation prc-auc = 0.347894
Epoch 269
Loss = 2.8986e-04, PNorm = 39.3497, GNorm = 0.0079, lr_0 = 6.3826e-04
Validation prc-auc = 0.348150
Epoch 270
Validation prc-auc = 0.348310
Epoch 271
Validation prc-auc = 0.348475
Epoch 272
Validation prc-auc = 0.348266
Epoch 273
Validation prc-auc = 0.348342
Epoch 274
Loss = 4.4891e-04, PNorm = 39.3531, GNorm = 0.0077, lr_0 = 6.3280e-04
Validation prc-auc = 0.348255
Epoch 275
Validation prc-auc = 0.348321
Epoch 276
Validation prc-auc = 0.348388
Epoch 277
Validation prc-auc = 0.348218
Epoch 278
Validation prc-auc = 0.348218
Epoch 279
Loss = 2.9080e-04, PNorm = 39.3565, GNorm = 0.0075, lr_0 = 6.2739e-04
Validation prc-auc = 0.348054
Epoch 280
Validation prc-auc = 0.348054
Epoch 281
Validation prc-auc = 0.349127
Epoch 282
Validation prc-auc = 0.348928
Epoch 283
Validation prc-auc = 0.349127
Epoch 284
Loss = 2.5525e-04, PNorm = 39.3599, GNorm = 0.0114, lr_0 = 6.2203e-04
Validation prc-auc = 0.349230
Epoch 285
Validation prc-auc = 0.349230
Epoch 286
Validation prc-auc = 0.347894
Epoch 287
Validation prc-auc = 0.348150
Epoch 288
Validation prc-auc = 0.348083
Epoch 289
Loss = 2.7477e-04, PNorm = 39.3631, GNorm = 0.0086, lr_0 = 6.1671e-04
Validation prc-auc = 0.348083
Epoch 290
Validation prc-auc = 0.348243
Epoch 291
Validation prc-auc = 0.347973
Epoch 292
Validation prc-auc = 0.347814
Epoch 293
Validation prc-auc = 0.347814
Epoch 294
Loss = 2.9195e-04, PNorm = 39.3673, GNorm = 0.0111, lr_0 = 6.1144e-04
Validation prc-auc = 0.347659
Epoch 295
Validation prc-auc = 0.347724
Epoch 296
Validation prc-auc = 0.347863
Epoch 297
Validation prc-auc = 0.347787
Epoch 298
Validation prc-auc = 0.347930
Epoch 299
Loss = 3.0954e-04, PNorm = 39.3709, GNorm = 0.0082, lr_0 = 6.0621e-04
Validation prc-auc = 0.347996
Model 0 best validation prc-auc = 0.586030 on epoch 7
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.474261
Ensemble test prc-auc = 0.474261
Fold 6
Splitting data with seed 6
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1200, out_features=1800, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1800, out_features=1, bias=True)
  )
)
Number of parameters = 2,163,601
Moving model to cuda
Epoch 0
Validation prc-auc = 0.229279
Epoch 1
Validation prc-auc = 0.329778
Epoch 2
Validation prc-auc = 0.513836
Epoch 3
Validation prc-auc = 0.501829
Epoch 4
Loss = 5.3642e-01, PNorm = 38.0081, GNorm = 15.1724, lr_0 = 6.5000e-04
Validation prc-auc = 0.481203
Epoch 5
Validation prc-auc = 0.446208
Epoch 6
Validation prc-auc = 0.488432
Epoch 7
Validation prc-auc = 0.516318
Epoch 8
Validation prc-auc = 0.530902
Epoch 9
Loss = 2.0575e-01, PNorm = 38.1506, GNorm = 7.7844, lr_0 = 9.9743e-04
Validation prc-auc = 0.530553
Epoch 10
Validation prc-auc = 0.501643
Epoch 11
Validation prc-auc = 0.407910
Epoch 12
Validation prc-auc = 0.274104
Epoch 13
Validation prc-auc = 0.250298
Epoch 14
Loss = 7.9960e-02, PNorm = 38.3053, GNorm = 2.7686, lr_0 = 9.8890e-04
Validation prc-auc = 0.265524
Epoch 15
Validation prc-auc = 0.266878
Epoch 16
Validation prc-auc = 0.322169
Epoch 17
Validation prc-auc = 0.311255
Epoch 18
Validation prc-auc = 0.295286
Epoch 19
Loss = 1.1086e-01, PNorm = 38.4162, GNorm = 3.5128, lr_0 = 9.8045e-04
Validation prc-auc = 0.290461
Epoch 20
Validation prc-auc = 0.293402
Epoch 21
Validation prc-auc = 0.286404
Epoch 22
Validation prc-auc = 0.305304
Epoch 23
Validation prc-auc = 0.327235
Epoch 24
Loss = 9.3276e-02, PNorm = 38.4985, GNorm = 3.3005, lr_0 = 9.7207e-04
Validation prc-auc = 0.332279
Epoch 25
Validation prc-auc = 0.297504
Epoch 26
Validation prc-auc = 0.308136
Epoch 27
Validation prc-auc = 0.290872
Epoch 28
Validation prc-auc = 0.259333
Epoch 29
Loss = 5.2071e-02, PNorm = 38.5623, GNorm = 3.5646, lr_0 = 9.6376e-04
Validation prc-auc = 0.290357
Epoch 30
Validation prc-auc = 0.298510
Epoch 31
Validation prc-auc = 0.279077
Epoch 32
Validation prc-auc = 0.259996
Epoch 33
Validation prc-auc = 0.228001
Epoch 34
Loss = 6.8738e-02, PNorm = 38.6218, GNorm = 2.2545, lr_0 = 9.5552e-04
Validation prc-auc = 0.235446
Epoch 35
Validation prc-auc = 0.240580
Epoch 36
Validation prc-auc = 0.302767
Epoch 37
Validation prc-auc = 0.302965
Epoch 38
Validation prc-auc = 0.302477
Epoch 39
Loss = 1.5346e-01, PNorm = 38.6769, GNorm = 4.9793, lr_0 = 9.4735e-04
Validation prc-auc = 0.314137
Epoch 40
Validation prc-auc = 0.314658
Epoch 41
Validation prc-auc = 0.334823
Epoch 42
Validation prc-auc = 0.352262
Epoch 43
Validation prc-auc = 0.346504
Epoch 44
Loss = 2.8684e-01, PNorm = 38.7470, GNorm = 15.9343, lr_0 = 9.3925e-04
Validation prc-auc = 0.356893
Epoch 45
Validation prc-auc = 0.401980
Epoch 46
Validation prc-auc = 0.373686
Epoch 47
Validation prc-auc = 0.307581
Epoch 48
Validation prc-auc = 0.224816
Epoch 49
Loss = 1.8296e-01, PNorm = 38.8490, GNorm = 9.5420, lr_0 = 9.3122e-04
Validation prc-auc = 0.266906
Epoch 50
Validation prc-auc = 0.345605
Epoch 51
Validation prc-auc = 0.327627
Epoch 52
Validation prc-auc = 0.335334
Epoch 53
Validation prc-auc = 0.333362
Epoch 54
Loss = 5.8121e-02, PNorm = 38.9467, GNorm = 3.4634, lr_0 = 9.2326e-04
Validation prc-auc = 0.373075
Epoch 55
Validation prc-auc = 0.388551
Epoch 56
Validation prc-auc = 0.424622
Epoch 57
Validation prc-auc = 0.436223
Epoch 58
Validation prc-auc = 0.435803
Epoch 59
Loss = 2.1338e-02, PNorm = 39.0139, GNorm = 1.0183, lr_0 = 9.1537e-04
Validation prc-auc = 0.436551
Epoch 60
Validation prc-auc = 0.435728
Epoch 61
Validation prc-auc = 0.438944
Epoch 62
Validation prc-auc = 0.438174
Epoch 63
Validation prc-auc = 0.431756
Epoch 64
Loss = 1.5378e-01, PNorm = 39.0594, GNorm = 2.5080, lr_0 = 9.0754e-04
Validation prc-auc = 0.440337
Epoch 65
Validation prc-auc = 0.417903
Epoch 66
Validation prc-auc = 0.396731
Epoch 67
Validation prc-auc = 0.390654
Epoch 68
Validation prc-auc = 0.400741
Epoch 69
Loss = 2.4868e-02, PNorm = 39.0957, GNorm = 1.3005, lr_0 = 8.9978e-04
Validation prc-auc = 0.418223
Epoch 70
Validation prc-auc = 0.438483
Epoch 71
Validation prc-auc = 0.449436
Epoch 72
Validation prc-auc = 0.447069
Epoch 73
Validation prc-auc = 0.441080
Epoch 74
Loss = 2.7584e-03, PNorm = 39.1297, GNorm = 0.1059, lr_0 = 8.9209e-04
Validation prc-auc = 0.438058
Epoch 75
Validation prc-auc = 0.404444
Epoch 76
Validation prc-auc = 0.351589
Epoch 77
Validation prc-auc = 0.338394
Epoch 78
Validation prc-auc = 0.377848
Epoch 79
Loss = 2.4888e-03, PNorm = 39.1588, GNorm = 0.0302, lr_0 = 8.8447e-04
Validation prc-auc = 0.382016
Epoch 80
Validation prc-auc = 0.377099
Epoch 81
Validation prc-auc = 0.297641
Epoch 82
Validation prc-auc = 0.303249
Epoch 83
Validation prc-auc = 0.244632
Epoch 84
Loss = 1.0038e-01, PNorm = 39.1890, GNorm = 0.5893, lr_0 = 8.7691e-04
Validation prc-auc = 0.290550
Epoch 85
Validation prc-auc = 0.307522
Epoch 86
Validation prc-auc = 0.326059
Epoch 87
Validation prc-auc = 0.330075
Epoch 88
Validation prc-auc = 0.332891
Epoch 89
Loss = 5.1089e-03, PNorm = 39.2185, GNorm = 0.1006, lr_0 = 8.6941e-04
Validation prc-auc = 0.333543
Epoch 90
Validation prc-auc = 0.342151
Epoch 91
Validation prc-auc = 0.339439
Epoch 92
Validation prc-auc = 0.370601
Epoch 93
Validation prc-auc = 0.370706
Epoch 94
Loss = 1.7871e-03, PNorm = 39.2356, GNorm = 0.0720, lr_0 = 8.6198e-04
Validation prc-auc = 0.372280
Epoch 95
Validation prc-auc = 0.375484
Epoch 96
Validation prc-auc = 0.374239
Epoch 97
Validation prc-auc = 0.379867
Epoch 98
Validation prc-auc = 0.394781
Epoch 99
Loss = 2.0097e-03, PNorm = 39.2493, GNorm = 0.1821, lr_0 = 8.5461e-04
Validation prc-auc = 0.394459
Epoch 100
Validation prc-auc = 0.383202
Epoch 101
Validation prc-auc = 0.366906
Epoch 102
Validation prc-auc = 0.316275
Epoch 103
Validation prc-auc = 0.312211
Epoch 104
Loss = 5.7396e-04, PNorm = 39.2584, GNorm = 0.0126, lr_0 = 8.4730e-04
Validation prc-auc = 0.311938
Epoch 105
Validation prc-auc = 0.307132
Epoch 106
Validation prc-auc = 0.306258
Epoch 107
Validation prc-auc = 0.312264
Epoch 108
Validation prc-auc = 0.305854
Epoch 109
Loss = 1.4536e-03, PNorm = 39.2650, GNorm = 0.0800, lr_0 = 8.4006e-04
Validation prc-auc = 0.305775
Epoch 110
Validation prc-auc = 0.307747
Epoch 111
Validation prc-auc = 0.318016
Epoch 112
Validation prc-auc = 0.313050
Epoch 113
Validation prc-auc = 0.316164
Epoch 114
Loss = 9.5452e-04, PNorm = 39.2695, GNorm = 0.0591, lr_0 = 8.3288e-04
Validation prc-auc = 0.316478
Epoch 115
Validation prc-auc = 0.316717
Epoch 116
Validation prc-auc = 0.316596
Epoch 117
Validation prc-auc = 0.316769
Epoch 118
Validation prc-auc = 0.317006
Epoch 119
Loss = 1.7776e-03, PNorm = 39.2730, GNorm = 0.0228, lr_0 = 8.2576e-04
Validation prc-auc = 0.317316
Epoch 120
Validation prc-auc = 0.317435
Epoch 121
Validation prc-auc = 0.317071
Epoch 122
Validation prc-auc = 0.318166
Epoch 123
Validation prc-auc = 0.321267
Epoch 124
Loss = 1.1477e-03, PNorm = 39.2763, GNorm = 0.0513, lr_0 = 8.1870e-04
Validation prc-auc = 0.321341
Epoch 125
Validation prc-auc = 0.321058
Epoch 126
Validation prc-auc = 0.320649
Epoch 127
Validation prc-auc = 0.320649
Epoch 128
Validation prc-auc = 0.320649
Epoch 129
Loss = 9.2096e-04, PNorm = 39.2792, GNorm = 0.0486, lr_0 = 8.1170e-04
Validation prc-auc = 0.330052
Epoch 130
Validation prc-auc = 0.330052
Epoch 131
Validation prc-auc = 0.330189
Epoch 132
Validation prc-auc = 0.379990
Epoch 133
Validation prc-auc = 0.372019
Epoch 134
Loss = 7.2782e-04, PNorm = 39.2818, GNorm = 0.0169, lr_0 = 8.0476e-04
Validation prc-auc = 0.372019
Epoch 135
Validation prc-auc = 0.372019
Epoch 136
Validation prc-auc = 0.372019
Epoch 137
Validation prc-auc = 0.372264
Epoch 138
Validation prc-auc = 0.381592
Epoch 139
Loss = 1.1951e-03, PNorm = 39.2845, GNorm = 0.0188, lr_0 = 7.9788e-04
Validation prc-auc = 0.381480
Epoch 140
Validation prc-auc = 0.381129
Epoch 141
Validation prc-auc = 0.379722
Epoch 142
Validation prc-auc = 0.379968
Epoch 143
Validation prc-auc = 0.383638
Epoch 144
Loss = 9.4726e-04, PNorm = 39.2873, GNorm = 0.0390, lr_0 = 7.9106e-04
Validation prc-auc = 0.383710
Epoch 145
Validation prc-auc = 0.379794
Epoch 146
Validation prc-auc = 0.379611
Epoch 147
Validation prc-auc = 0.379611
Epoch 148
Validation prc-auc = 0.381039
Epoch 149
Loss = 5.6502e-04, PNorm = 39.2897, GNorm = 0.0201, lr_0 = 7.8430e-04
Validation prc-auc = 0.379569
Epoch 150
Validation prc-auc = 0.379569
Epoch 151
Validation prc-auc = 0.379569
Epoch 152
Validation prc-auc = 0.381162
Epoch 153
Validation prc-auc = 0.381234
Epoch 154
Loss = 6.2287e-04, PNorm = 39.2919, GNorm = 0.0334, lr_0 = 7.7759e-04
Validation prc-auc = 0.381367
Epoch 155
Validation prc-auc = 0.381367
Epoch 156
Validation prc-auc = 0.381367
Epoch 157
Validation prc-auc = 0.381253
Epoch 158
Validation prc-auc = 0.384923
Epoch 159
Loss = 5.0533e-04, PNorm = 39.2942, GNorm = 0.0113, lr_0 = 7.7095e-04
Validation prc-auc = 0.385060
Epoch 160
Validation prc-auc = 0.385060
Epoch 161
Validation prc-auc = 0.385060
Epoch 162
Validation prc-auc = 0.384949
Epoch 163
Validation prc-auc = 0.384949
Epoch 164
Loss = 4.1083e-04, PNorm = 39.2965, GNorm = 0.0194, lr_0 = 7.6436e-04
Validation prc-auc = 0.384949
Epoch 165
Validation prc-auc = 0.384949
Epoch 166
Validation prc-auc = 0.381525
Epoch 167
Validation prc-auc = 0.381453
Epoch 168
Validation prc-auc = 0.381453
Epoch 169
Loss = 4.1889e-04, PNorm = 39.2990, GNorm = 0.0131, lr_0 = 7.5782e-04
Validation prc-auc = 0.381070
Epoch 170
Validation prc-auc = 0.381070
Epoch 171
Validation prc-auc = 0.381045
Epoch 172
Validation prc-auc = 0.381027
Epoch 173
Validation prc-auc = 0.381027
Epoch 174
Loss = 8.7200e-04, PNorm = 39.3017, GNorm = 0.0751, lr_0 = 7.5134e-04
Validation prc-auc = 0.381027
Epoch 175
Validation prc-auc = 0.381027
Epoch 176
Validation prc-auc = 0.380845
Epoch 177
Validation prc-auc = 0.380587
Epoch 178
Validation prc-auc = 0.379251
Epoch 179
Loss = 4.6611e-04, PNorm = 39.3050, GNorm = 0.0185, lr_0 = 7.4492e-04
Validation prc-auc = 0.379380
Epoch 180
Validation prc-auc = 0.379380
Epoch 181
Validation prc-auc = 0.378181
Epoch 182
Validation prc-auc = 0.381781
Epoch 183
Validation prc-auc = 0.381781
Epoch 184
Loss = 4.6983e-04, PNorm = 39.3077, GNorm = 0.0206, lr_0 = 7.3855e-04
Validation prc-auc = 0.381781
Epoch 185
Validation prc-auc = 0.381781
Epoch 186
Validation prc-auc = 0.381781
Epoch 187
Validation prc-auc = 0.381781
Epoch 188
Validation prc-auc = 0.381889
Epoch 189
Loss = 4.3330e-04, PNorm = 39.3101, GNorm = 0.0101, lr_0 = 7.3224e-04
Validation prc-auc = 0.382136
Epoch 190
Validation prc-auc = 0.382272
Epoch 191
Validation prc-auc = 0.382158
Epoch 192
Validation prc-auc = 0.382413
Epoch 193
Validation prc-auc = 0.383612
Epoch 194
Loss = 4.9007e-04, PNorm = 39.3126, GNorm = 0.0209, lr_0 = 7.2598e-04
Validation prc-auc = 0.384948
Epoch 195
Validation prc-auc = 0.384727
Epoch 196
Validation prc-auc = 0.384727
Epoch 197
Validation prc-auc = 0.384727
Epoch 198
Validation prc-auc = 0.384727
Epoch 199
Loss = 3.9567e-04, PNorm = 39.3152, GNorm = 0.0096, lr_0 = 7.1977e-04
Validation prc-auc = 0.384727
Epoch 200
Validation prc-auc = 0.384727
Epoch 201
Validation prc-auc = 0.384972
Epoch 202
Validation prc-auc = 0.384972
Epoch 203
Validation prc-auc = 0.385118
Epoch 204
Loss = 5.8581e-04, PNorm = 39.3176, GNorm = 0.0068, lr_0 = 7.1362e-04
Validation prc-auc = 0.385118
Epoch 205
Validation prc-auc = 0.385118
Epoch 206
Validation prc-auc = 0.385118
Epoch 207
Validation prc-auc = 0.385374
Epoch 208
Validation prc-auc = 0.385792
Epoch 209
Loss = 4.3458e-04, PNorm = 39.3200, GNorm = 0.0081, lr_0 = 7.0752e-04
Validation prc-auc = 0.385567
Epoch 210
Validation prc-auc = 0.385678
Epoch 211
Validation prc-auc = 0.385422
Epoch 212
Validation prc-auc = 0.385118
Epoch 213
Validation prc-auc = 0.385118
Epoch 214
Loss = 4.7886e-04, PNorm = 39.3225, GNorm = 0.0043, lr_0 = 7.0147e-04
Validation prc-auc = 0.385118
Epoch 215
Validation prc-auc = 0.385118
Epoch 216
Validation prc-auc = 0.385376
Epoch 217
Validation prc-auc = 0.385376
Epoch 218
Validation prc-auc = 0.385019
Epoch 219
Loss = 3.7728e-04, PNorm = 39.3251, GNorm = 0.0106, lr_0 = 6.9548e-04
Validation prc-auc = 0.384985
Epoch 220
Validation prc-auc = 0.384985
Epoch 221
Validation prc-auc = 0.386482
Epoch 222
Validation prc-auc = 0.386628
Epoch 223
Validation prc-auc = 0.386628
Epoch 224
Loss = 3.3594e-04, PNorm = 39.3276, GNorm = 0.0090, lr_0 = 6.8953e-04
Validation prc-auc = 0.386873
Epoch 225
Validation prc-auc = 0.386873
Epoch 226
Validation prc-auc = 0.386981
Epoch 227
Validation prc-auc = 0.386981
Epoch 228
Validation prc-auc = 0.387020
Epoch 229
Loss = 3.2230e-04, PNorm = 39.3300, GNorm = 0.0113, lr_0 = 6.8364e-04
Validation prc-auc = 0.387174
Epoch 230
Validation prc-auc = 0.387065
Epoch 231
Validation prc-auc = 0.387065
Epoch 232
Validation prc-auc = 0.387065
Epoch 233
Validation prc-auc = 0.387065
Epoch 234
Loss = 4.1237e-04, PNorm = 39.3324, GNorm = 0.0132, lr_0 = 6.7779e-04
Validation prc-auc = 0.387176
Epoch 235
Validation prc-auc = 0.387176
Epoch 236
Validation prc-auc = 0.387065
Epoch 237
Validation prc-auc = 0.387065
Epoch 238
Validation prc-auc = 0.387065
Epoch 239
Loss = 3.5379e-04, PNorm = 39.3350, GNorm = 0.0070, lr_0 = 6.7200e-04
Validation prc-auc = 0.387108
Epoch 240
Validation prc-auc = 0.387108
Epoch 241
Validation prc-auc = 0.385716
Epoch 242
Validation prc-auc = 0.385716
Epoch 243
Validation prc-auc = 0.385716
Epoch 244
Loss = 2.9656e-04, PNorm = 39.3375, GNorm = 0.0131, lr_0 = 6.6625e-04
Validation prc-auc = 0.385716
Epoch 245
Validation prc-auc = 0.385716
Epoch 246
Validation prc-auc = 0.385716
Epoch 247
Validation prc-auc = 0.387214
Epoch 248
Validation prc-auc = 0.387214
Epoch 249
Loss = 2.7289e-04, PNorm = 39.3398, GNorm = 0.0125, lr_0 = 6.6056e-04
Validation prc-auc = 0.387214
Epoch 250
Validation prc-auc = 0.387214
Epoch 251
Validation prc-auc = 0.387108
Epoch 252
Validation prc-auc = 0.385354
Epoch 253
Validation prc-auc = 0.385354
Epoch 254
Loss = 2.7160e-04, PNorm = 39.3420, GNorm = 0.0122, lr_0 = 6.5491e-04
Validation prc-auc = 0.385199
Epoch 255
Validation prc-auc = 0.385199
Epoch 256
Validation prc-auc = 0.385427
Epoch 257
Validation prc-auc = 0.385263
Epoch 258
Validation prc-auc = 0.384910
Epoch 259
Loss = 3.3118e-04, PNorm = 39.3442, GNorm = 0.0094, lr_0 = 6.4931e-04
Validation prc-auc = 0.384910
Epoch 260
Validation prc-auc = 0.384910
Epoch 261
Validation prc-auc = 0.384910
Epoch 262
Validation prc-auc = 0.384765
Epoch 263
Validation prc-auc = 0.383429
Epoch 264
Loss = 3.1486e-04, PNorm = 39.3467, GNorm = 0.0136, lr_0 = 6.4376e-04
Validation prc-auc = 0.383429
Epoch 265
Validation prc-auc = 0.383324
Epoch 266
Validation prc-auc = 0.383066
Epoch 267
Validation prc-auc = 0.383066
Epoch 268
Validation prc-auc = 0.383066
Epoch 269
Loss = 3.6829e-04, PNorm = 39.3494, GNorm = 0.0334, lr_0 = 6.3826e-04
Validation prc-auc = 0.382964
Epoch 270
Validation prc-auc = 0.382964
Epoch 271
Validation prc-auc = 0.382964
Epoch 272
Validation prc-auc = 0.382964
Epoch 273
Validation prc-auc = 0.382964
Epoch 274
Loss = 3.0881e-04, PNorm = 39.3518, GNorm = 0.0196, lr_0 = 6.3280e-04
Validation prc-auc = 0.383073
Epoch 275
Validation prc-auc = 0.383073
Epoch 276
Validation prc-auc = 0.383073
Epoch 277
Validation prc-auc = 0.384409
Epoch 278
Validation prc-auc = 0.384520
Epoch 279
Loss = 2.4532e-04, PNorm = 39.3541, GNorm = 0.0097, lr_0 = 6.2739e-04
Validation prc-auc = 0.384739
Epoch 280
Validation prc-auc = 0.384520
Epoch 281
Validation prc-auc = 0.384520
Epoch 282
Validation prc-auc = 0.384409
Epoch 283
Validation prc-auc = 0.384155
Epoch 284
Loss = 3.4288e-04, PNorm = 39.3563, GNorm = 0.0076, lr_0 = 6.2203e-04
Validation prc-auc = 0.384402
Epoch 285
Validation prc-auc = 0.384402
Epoch 286
Validation prc-auc = 0.384402
Epoch 287
Validation prc-auc = 0.384547
Epoch 288
Validation prc-auc = 0.384547
Epoch 289
Loss = 4.3532e-04, PNorm = 39.3586, GNorm = 0.0096, lr_0 = 6.1671e-04
Validation prc-auc = 0.384547
Epoch 290
Validation prc-auc = 0.384547
Epoch 291
Validation prc-auc = 0.384547
Epoch 292
Validation prc-auc = 0.384805
Epoch 293
Validation prc-auc = 0.384805
Epoch 294
Loss = 3.9591e-04, PNorm = 39.3610, GNorm = 0.0143, lr_0 = 6.1144e-04
Validation prc-auc = 0.384805
Epoch 295
Validation prc-auc = 0.384805
Epoch 296
Validation prc-auc = 0.384805
Epoch 297
Validation prc-auc = 0.384805
Epoch 298
Validation prc-auc = 0.384805
Epoch 299
Loss = 3.0459e-04, PNorm = 39.3632, GNorm = 0.0064, lr_0 = 6.0621e-04
Validation prc-auc = 0.384805
Model 0 best validation prc-auc = 0.530902 on epoch 8
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.481591
Ensemble test prc-auc = 0.481591
Fold 7
Splitting data with seed 7
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1200, out_features=1800, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1800, out_features=1, bias=True)
  )
)
Number of parameters = 2,163,601
Moving model to cuda
Epoch 0
Validation prc-auc = 0.196498
Epoch 1
Validation prc-auc = 0.352088
Epoch 2
Validation prc-auc = 0.533299
Epoch 3
Validation prc-auc = 0.510662
Epoch 4
Loss = 9.9703e-01, PNorm = 38.0048, GNorm = 14.7307, lr_0 = 6.5000e-04
Validation prc-auc = 0.453704
Epoch 5
Validation prc-auc = 0.214775
Epoch 6
Validation prc-auc = 0.250542
Epoch 7
Validation prc-auc = 0.282346
Epoch 8
Validation prc-auc = 0.274029
Epoch 9
Loss = 2.4895e-01, PNorm = 38.1412, GNorm = 2.4138, lr_0 = 9.9743e-04
Validation prc-auc = 0.310227
Epoch 10
Validation prc-auc = 0.292452
Epoch 11
Validation prc-auc = 0.285666
Epoch 12
Validation prc-auc = 0.273481
Epoch 13
Validation prc-auc = 0.278337
Epoch 14
Loss = 7.4741e-02, PNorm = 38.2879, GNorm = 2.1137, lr_0 = 9.8890e-04
Validation prc-auc = 0.284645
Epoch 15
Validation prc-auc = 0.287893
Epoch 16
Validation prc-auc = 0.329586
Epoch 17
Validation prc-auc = 0.298078
Epoch 18
Validation prc-auc = 0.348219
Epoch 19
Loss = 1.6909e-02, PNorm = 38.3887, GNorm = 0.6272, lr_0 = 9.8045e-04
Validation prc-auc = 0.350515
Epoch 20
Validation prc-auc = 0.336871
Epoch 21
Validation prc-auc = 0.289467
Epoch 22
Validation prc-auc = 0.294087
Epoch 23
Validation prc-auc = 0.327084
Epoch 24
Loss = 7.0182e-02, PNorm = 38.4571, GNorm = 1.7224, lr_0 = 9.7207e-04
Validation prc-auc = 0.336173
Epoch 25
Validation prc-auc = 0.346373
Epoch 26
Validation prc-auc = 0.363506
Epoch 27
Validation prc-auc = 0.407007
Epoch 28
Validation prc-auc = 0.354482
Epoch 29
Loss = 5.7278e-02, PNorm = 38.5064, GNorm = 5.4530, lr_0 = 9.6376e-04
Validation prc-auc = 0.287802
Epoch 30
Validation prc-auc = 0.313160
Epoch 31
Validation prc-auc = 0.392089
Epoch 32
Validation prc-auc = 0.401122
Epoch 33
Validation prc-auc = 0.357180
Epoch 34
Loss = 5.3950e-02, PNorm = 38.5599, GNorm = 1.1604, lr_0 = 9.5552e-04
Validation prc-auc = 0.382533
Epoch 35
Validation prc-auc = 0.465708
Epoch 36
Validation prc-auc = 0.428992
Epoch 37
Validation prc-auc = 0.413344
Epoch 38
Validation prc-auc = 0.419641
Epoch 39
Loss = 9.0882e-03, PNorm = 38.6059, GNorm = 0.9327, lr_0 = 9.4735e-04
Validation prc-auc = 0.430224
Epoch 40
Validation prc-auc = 0.428366
Epoch 41
Validation prc-auc = 0.425717
Epoch 42
Validation prc-auc = 0.417469
Epoch 43
Validation prc-auc = 0.413528
Epoch 44
Loss = 1.7523e-02, PNorm = 38.6410, GNorm = 1.5715, lr_0 = 9.3925e-04
Validation prc-auc = 0.409966
Epoch 45
Validation prc-auc = 0.405042
Epoch 46
Validation prc-auc = 0.395426
Epoch 47
Validation prc-auc = 0.386546
Epoch 48
Validation prc-auc = 0.401034
Epoch 49
Loss = 8.6532e-03, PNorm = 38.6636, GNorm = 0.7092, lr_0 = 9.3122e-04
Validation prc-auc = 0.418976
Epoch 50
Validation prc-auc = 0.429197
Epoch 51
Validation prc-auc = 0.431817
Epoch 52
Validation prc-auc = 0.432078
Epoch 53
Validation prc-auc = 0.421167
Epoch 54
Loss = 2.5473e-03, PNorm = 38.6811, GNorm = 0.0567, lr_0 = 9.2326e-04
Validation prc-auc = 0.415178
Epoch 55
Validation prc-auc = 0.408651
Epoch 56
Validation prc-auc = 0.416524
Epoch 57
Validation prc-auc = 0.421140
Epoch 58
Validation prc-auc = 0.420767
Epoch 59
Loss = 1.5988e-02, PNorm = 38.6965, GNorm = 1.5018, lr_0 = 9.1537e-04
Validation prc-auc = 0.412239
Epoch 60
Validation prc-auc = 0.412470
Epoch 61
Validation prc-auc = 0.449231
Epoch 62
Validation prc-auc = 0.410933
Epoch 63
Validation prc-auc = 0.389340
Epoch 64
Loss = 5.7778e-02, PNorm = 38.7180, GNorm = 4.7703, lr_0 = 9.0754e-04
Validation prc-auc = 0.384008
Epoch 65
Validation prc-auc = 0.354349
Epoch 66
Validation prc-auc = 0.400800
Epoch 67
Validation prc-auc = 0.396483
Epoch 68
Validation prc-auc = 0.390487
Epoch 69
Loss = 2.3986e-02, PNorm = 38.7616, GNorm = 1.0483, lr_0 = 8.9978e-04
Validation prc-auc = 0.373799
Epoch 70
Validation prc-auc = 0.301077
Epoch 71
Validation prc-auc = 0.331864
Epoch 72
Validation prc-auc = 0.339942
Epoch 73
Validation prc-auc = 0.383631
Epoch 74
Loss = 1.0042e-01, PNorm = 38.8247, GNorm = 0.3381, lr_0 = 8.9209e-04
Validation prc-auc = 0.324773
Epoch 75
Validation prc-auc = 0.289508
Epoch 76
Validation prc-auc = 0.304589
Epoch 77
Validation prc-auc = 0.364946
Epoch 78
Validation prc-auc = 0.286720
Epoch 79
Loss = 9.8873e-02, PNorm = 38.9048, GNorm = 3.3720, lr_0 = 8.8447e-04
Validation prc-auc = 0.249609
Epoch 80
Validation prc-auc = 0.309654
Epoch 81
Validation prc-auc = 0.374622
Epoch 82
Validation prc-auc = 0.414288
Epoch 83
Validation prc-auc = 0.429779
Epoch 84
Loss = 2.9084e-02, PNorm = 38.9855, GNorm = 1.5644, lr_0 = 8.7691e-04
Validation prc-auc = 0.416147
Epoch 85
Validation prc-auc = 0.430175
Epoch 86
Validation prc-auc = 0.445699
Epoch 87
Validation prc-auc = 0.430607
Epoch 88
Validation prc-auc = 0.411529
Epoch 89
Loss = 1.4599e-02, PNorm = 39.0501, GNorm = 1.2230, lr_0 = 8.6941e-04
Validation prc-auc = 0.409169
Epoch 90
Validation prc-auc = 0.411082
Epoch 91
Validation prc-auc = 0.403639
Epoch 92
Validation prc-auc = 0.415399
Epoch 93
Validation prc-auc = 0.400683
Epoch 94
Loss = 1.8890e-02, PNorm = 39.1067, GNorm = 1.3603, lr_0 = 8.6198e-04
Validation prc-auc = 0.346001
Epoch 95
Validation prc-auc = 0.364544
Epoch 96
Validation prc-auc = 0.341506
Epoch 97
Validation prc-auc = 0.345781
Epoch 98
Validation prc-auc = 0.306333
Epoch 99
Loss = 1.5452e-02, PNorm = 39.1636, GNorm = 1.1592, lr_0 = 8.5461e-04
Validation prc-auc = 0.334651
Epoch 100
Validation prc-auc = 0.350392
Epoch 101
Validation prc-auc = 0.385600
Epoch 102
Validation prc-auc = 0.383957
Epoch 103
Validation prc-auc = 0.417247
Epoch 104
Loss = 3.2229e-03, PNorm = 39.2047, GNorm = 0.2457, lr_0 = 8.4730e-04
Validation prc-auc = 0.398251
Epoch 105
Validation prc-auc = 0.411607
Epoch 106
Validation prc-auc = 0.421931
Epoch 107
Validation prc-auc = 0.385540
Epoch 108
Validation prc-auc = 0.392181
Epoch 109
Loss = 1.7739e-03, PNorm = 39.2574, GNorm = 0.1947, lr_0 = 8.4006e-04
Validation prc-auc = 0.381236
Epoch 110
Validation prc-auc = 0.385270
Epoch 111
Validation prc-auc = 0.380886
Epoch 112
Validation prc-auc = 0.395861
Epoch 113
Validation prc-auc = 0.401152
Epoch 114
Loss = 2.5407e-02, PNorm = 39.2997, GNorm = 0.6014, lr_0 = 8.3288e-04
Validation prc-auc = 0.402533
Epoch 115
Validation prc-auc = 0.396199
Epoch 116
Validation prc-auc = 0.409600
Epoch 117
Validation prc-auc = 0.373537
Epoch 118
Validation prc-auc = 0.361312
Epoch 119
Loss = 9.3098e-03, PNorm = 39.3322, GNorm = 1.0237, lr_0 = 8.2576e-04
Validation prc-auc = 0.363076
Epoch 120
Validation prc-auc = 0.341786
Epoch 121
Validation prc-auc = 0.384880
Epoch 122
Validation prc-auc = 0.383891
Epoch 123
Validation prc-auc = 0.461129
Epoch 124
Loss = 8.7353e-03, PNorm = 39.3609, GNorm = 0.0639, lr_0 = 8.1870e-04
Validation prc-auc = 0.454834
Epoch 125
Validation prc-auc = 0.473711
Epoch 126
Validation prc-auc = 0.467049
Epoch 127
Validation prc-auc = 0.446012
Epoch 128
Validation prc-auc = 0.439578
Epoch 129
Loss = 1.9608e-02, PNorm = 39.3850, GNorm = 0.0590, lr_0 = 8.1170e-04
Validation prc-auc = 0.437359
Epoch 130
Validation prc-auc = 0.412497
Epoch 131
Validation prc-auc = 0.420554
Epoch 132
Validation prc-auc = 0.423071
Epoch 133
Validation prc-auc = 0.424953
Epoch 134
Loss = 7.0602e-04, PNorm = 39.4149, GNorm = 0.0131, lr_0 = 8.0476e-04
Validation prc-auc = 0.445108
Epoch 135
Validation prc-auc = 0.446684
Epoch 136
Validation prc-auc = 0.419936
Epoch 137
Validation prc-auc = 0.425103
Epoch 138
Validation prc-auc = 0.423797
Epoch 139
Loss = 1.3108e-03, PNorm = 39.4334, GNorm = 0.2457, lr_0 = 7.9788e-04
Validation prc-auc = 0.424537
Epoch 140
Validation prc-auc = 0.423367
Epoch 141
Validation prc-auc = 0.415080
Epoch 142
Validation prc-auc = 0.416946
Epoch 143
Validation prc-auc = 0.426650
Epoch 144
Loss = 5.8168e-04, PNorm = 39.4453, GNorm = 0.0462, lr_0 = 7.9106e-04
Validation prc-auc = 0.408594
Epoch 145
Validation prc-auc = 0.410534
Epoch 146
Validation prc-auc = 0.411879
Epoch 147
Validation prc-auc = 0.412172
Epoch 148
Validation prc-auc = 0.413606
Epoch 149
Loss = 7.3086e-04, PNorm = 39.4543, GNorm = 0.0278, lr_0 = 7.8430e-04
Validation prc-auc = 0.415666
Epoch 150
Validation prc-auc = 0.415618
Epoch 151
Validation prc-auc = 0.415953
Epoch 152
Validation prc-auc = 0.416559
Epoch 153
Validation prc-auc = 0.416563
Epoch 154
Loss = 5.7693e-04, PNorm = 39.4593, GNorm = 0.0313, lr_0 = 7.7759e-04
Validation prc-auc = 0.416739
Epoch 155
Validation prc-auc = 0.416739
Epoch 156
Validation prc-auc = 0.416739
Epoch 157
Validation prc-auc = 0.417140
Epoch 158
Validation prc-auc = 0.417452
Epoch 159
Loss = 5.2017e-04, PNorm = 39.4626, GNorm = 0.0551, lr_0 = 7.7095e-04
Validation prc-auc = 0.417218
Epoch 160
Validation prc-auc = 0.417546
Epoch 161
Validation prc-auc = 0.417605
Epoch 162
Validation prc-auc = 0.417172
Epoch 163
Validation prc-auc = 0.417172
Epoch 164
Loss = 5.4042e-04, PNorm = 39.4656, GNorm = 0.0179, lr_0 = 7.6436e-04
Validation prc-auc = 0.417530
Epoch 165
Validation prc-auc = 0.417530
Epoch 166
Validation prc-auc = 0.417218
Epoch 167
Validation prc-auc = 0.417218
Epoch 168
Validation prc-auc = 0.417218
Epoch 169
Loss = 3.3616e-04, PNorm = 39.4681, GNorm = 0.0116, lr_0 = 7.5782e-04
Validation prc-auc = 0.417218
Epoch 170
Validation prc-auc = 0.417530
Epoch 171
Validation prc-auc = 0.417348
Epoch 172
Validation prc-auc = 0.417172
Epoch 173
Validation prc-auc = 0.417172
Epoch 174
Loss = 2.7715e-04, PNorm = 39.4706, GNorm = 0.0130, lr_0 = 7.5134e-04
Validation prc-auc = 0.417002
Epoch 175
Validation prc-auc = 0.417106
Epoch 176
Validation prc-auc = 0.416732
Epoch 177
Validation prc-auc = 0.416435
Epoch 178
Validation prc-auc = 0.416435
Epoch 179
Loss = 6.7839e-04, PNorm = 39.4729, GNorm = 0.0432, lr_0 = 7.4492e-04
Validation prc-auc = 0.416435
Epoch 180
Validation prc-auc = 0.416435
Epoch 181
Validation prc-auc = 0.416732
Epoch 182
Validation prc-auc = 0.416732
Epoch 183
Validation prc-auc = 0.416732
Epoch 184
Loss = 2.6132e-04, PNorm = 39.4753, GNorm = 0.0093, lr_0 = 7.3855e-04
Validation prc-auc = 0.416732
Epoch 185
Validation prc-auc = 0.416838
Epoch 186
Validation prc-auc = 0.416838
Epoch 187
Validation prc-auc = 0.416777
Epoch 188
Validation prc-auc = 0.417200
Epoch 189
Loss = 3.4118e-04, PNorm = 39.4780, GNorm = 0.0104, lr_0 = 7.3224e-04
Validation prc-auc = 0.417200
Epoch 190
Validation prc-auc = 0.417314
Epoch 191
Validation prc-auc = 0.417314
Epoch 192
Validation prc-auc = 0.417069
Epoch 193
Validation prc-auc = 0.417069
Epoch 194
Loss = 2.4617e-04, PNorm = 39.4806, GNorm = 0.0129, lr_0 = 7.2598e-04
Validation prc-auc = 0.417069
Epoch 195
Validation prc-auc = 0.416756
Epoch 196
Validation prc-auc = 0.416756
Epoch 197
Validation prc-auc = 0.416756
Epoch 198
Validation prc-auc = 0.416818
Epoch 199
Loss = 3.1394e-04, PNorm = 39.4825, GNorm = 0.0073, lr_0 = 7.1977e-04
Validation prc-auc = 0.416818
Epoch 200
Validation prc-auc = 0.416880
Epoch 201
Validation prc-auc = 0.416990
Epoch 202
Validation prc-auc = 0.416990
Epoch 203
Validation prc-auc = 0.416754
Epoch 204
Loss = 2.1524e-04, PNorm = 39.4844, GNorm = 0.0072, lr_0 = 7.1362e-04
Validation prc-auc = 0.417235
Epoch 205
Validation prc-auc = 0.417235
Epoch 206
Validation prc-auc = 0.417235
Epoch 207
Validation prc-auc = 0.417347
Epoch 208
Validation prc-auc = 0.417347
Epoch 209
Loss = 2.4864e-04, PNorm = 39.4861, GNorm = 0.0055, lr_0 = 7.0752e-04
Validation prc-auc = 0.417597
Epoch 210
Validation prc-auc = 0.417597
Epoch 211
Validation prc-auc = 0.417536
Epoch 212
Validation prc-auc = 0.417536
Epoch 213
Validation prc-auc = 0.417536
Epoch 214
Loss = 2.5558e-04, PNorm = 39.4878, GNorm = 0.0116, lr_0 = 7.0147e-04
Validation prc-auc = 0.417536
Epoch 215
Validation prc-auc = 0.417477
Epoch 216
Validation prc-auc = 0.417477
Epoch 217
Validation prc-auc = 0.417477
Epoch 218
Validation prc-auc = 0.417477
Epoch 219
Loss = 3.1311e-04, PNorm = 39.4896, GNorm = 0.0057, lr_0 = 6.9548e-04
Validation prc-auc = 0.417363
Epoch 220
Validation prc-auc = 0.417051
Epoch 221
Validation prc-auc = 0.417051
Epoch 222
Validation prc-auc = 0.417363
Epoch 223
Validation prc-auc = 0.417477
Epoch 224
Loss = 1.8933e-04, PNorm = 39.4918, GNorm = 0.0061, lr_0 = 6.8953e-04
Validation prc-auc = 0.417427
Epoch 225
Validation prc-auc = 0.417427
Epoch 226
Validation prc-auc = 0.417115
Epoch 227
Validation prc-auc = 0.417115
Epoch 228
Validation prc-auc = 0.416955
Epoch 229
Loss = 2.5057e-04, PNorm = 39.4940, GNorm = 0.0059, lr_0 = 6.8364e-04
Validation prc-auc = 0.416801
Epoch 230
Validation prc-auc = 0.416801
Epoch 231
Validation prc-auc = 0.416801
Epoch 232
Validation prc-auc = 0.416801
Epoch 233
Validation prc-auc = 0.416862
Epoch 234
Loss = 2.2843e-04, PNorm = 39.4960, GNorm = 0.0048, lr_0 = 6.7779e-04
Validation prc-auc = 0.416801
Epoch 235
Validation prc-auc = 0.416651
Epoch 236
Validation prc-auc = 0.416963
Epoch 237
Validation prc-auc = 0.417025
Epoch 238
Validation prc-auc = 0.417087
Epoch 239
Loss = 2.1568e-04, PNorm = 39.4979, GNorm = 0.0070, lr_0 = 6.7200e-04
Validation prc-auc = 0.417087
Epoch 240
Validation prc-auc = 0.417087
Epoch 241
Validation prc-auc = 0.416775
Epoch 242
Validation prc-auc = 0.416775
Epoch 243
Validation prc-auc = 0.416775
Epoch 244
Loss = 3.2238e-04, PNorm = 39.5002, GNorm = 0.0057, lr_0 = 6.6625e-04
Validation prc-auc = 0.416651
Epoch 245
Validation prc-auc = 0.416717
Epoch 246
Validation prc-auc = 0.416541
Epoch 247
Validation prc-auc = 0.416541
Epoch 248
Validation prc-auc = 0.416228
Epoch 249
Loss = 2.1985e-04, PNorm = 39.5023, GNorm = 0.0097, lr_0 = 6.6056e-04
Validation prc-auc = 0.416378
Epoch 250
Validation prc-auc = 0.416440
Epoch 251
Validation prc-auc = 0.416440
Epoch 252
Validation prc-auc = 0.416440
Epoch 253
Validation prc-auc = 0.416381
Epoch 254
Loss = 1.9419e-04, PNorm = 39.5043, GNorm = 0.0074, lr_0 = 6.5491e-04
Validation prc-auc = 0.416381
Epoch 255
Validation prc-auc = 0.416443
Epoch 256
Validation prc-auc = 0.416443
Epoch 257
Validation prc-auc = 0.416443
Epoch 258
Validation prc-auc = 0.416443
Epoch 259
Loss = 3.7062e-04, PNorm = 39.5062, GNorm = 0.0051, lr_0 = 6.4931e-04
Validation prc-auc = 0.416443
Epoch 260
Validation prc-auc = 0.416443
Epoch 261
Validation prc-auc = 0.416443
Epoch 262
Validation prc-auc = 0.416443
Epoch 263
Validation prc-auc = 0.416560
Epoch 264
Loss = 2.2524e-04, PNorm = 39.5083, GNorm = 0.0073, lr_0 = 6.4376e-04
Validation prc-auc = 0.416560
Epoch 265
Validation prc-auc = 0.416502
Epoch 266
Validation prc-auc = 0.416502
Epoch 267
Validation prc-auc = 0.416502
Epoch 268
Validation prc-auc = 0.416502
Epoch 269
Loss = 1.8658e-04, PNorm = 39.5101, GNorm = 0.0052, lr_0 = 6.3826e-04
Validation prc-auc = 0.416235
Epoch 270
Validation prc-auc = 0.416235
Epoch 271
Validation prc-auc = 0.416299
Epoch 272
Validation prc-auc = 0.416535
Epoch 273
Validation prc-auc = 0.416535
Epoch 274
Loss = 3.0828e-04, PNorm = 39.5120, GNorm = 0.0197, lr_0 = 6.3280e-04
Validation prc-auc = 0.416535
Epoch 275
Validation prc-auc = 0.416416
Epoch 276
Validation prc-auc = 0.416416
Epoch 277
Validation prc-auc = 0.416652
Epoch 278
Validation prc-auc = 0.416652
Epoch 279
Loss = 2.9558e-04, PNorm = 39.5140, GNorm = 0.0048, lr_0 = 6.2739e-04
Validation prc-auc = 0.416771
Epoch 280
Validation prc-auc = 0.416771
Epoch 281
Validation prc-auc = 0.416771
Epoch 282
Validation prc-auc = 0.416652
Epoch 283
Validation prc-auc = 0.416652
Epoch 284
Loss = 2.5416e-04, PNorm = 39.5165, GNorm = 0.0117, lr_0 = 6.2203e-04
Validation prc-auc = 0.416652
Epoch 285
Validation prc-auc = 0.416652
Epoch 286
Validation prc-auc = 0.416652
Epoch 287
Validation prc-auc = 0.416652
Epoch 288
Validation prc-auc = 0.416652
Epoch 289
Loss = 2.2820e-04, PNorm = 39.5187, GNorm = 0.0042, lr_0 = 6.1671e-04
Validation prc-auc = 0.416652
Epoch 290
Validation prc-auc = 0.416652
Epoch 291
Validation prc-auc = 0.416652
Epoch 292
Validation prc-auc = 0.416652
Epoch 293
Validation prc-auc = 0.416801
Epoch 294
Loss = 2.2329e-04, PNorm = 39.5208, GNorm = 0.0065, lr_0 = 6.1144e-04
Validation prc-auc = 0.416738
Epoch 295
Validation prc-auc = 0.416858
Epoch 296
Validation prc-auc = 0.416588
Epoch 297
Validation prc-auc = 0.416588
Epoch 298
Validation prc-auc = 0.416826
Epoch 299
Loss = 2.2643e-04, PNorm = 39.5227, GNorm = 0.0040, lr_0 = 6.0621e-04
Validation prc-auc = 0.416826
Model 0 best validation prc-auc = 0.533299 on epoch 2
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.552257
Ensemble test prc-auc = 0.552257
Fold 8
Splitting data with seed 8
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1200, out_features=1800, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1800, out_features=1, bias=True)
  )
)
Number of parameters = 2,163,601
Moving model to cuda
Epoch 0
Validation prc-auc = 0.259709
Epoch 1
Validation prc-auc = 0.312624
Epoch 2
Validation prc-auc = 0.501262
Epoch 3
Validation prc-auc = 0.516762
Epoch 4
Loss = 7.3523e-01, PNorm = 38.0039, GNorm = 6.1658, lr_0 = 6.5000e-04
Validation prc-auc = 0.543716
Epoch 5
Validation prc-auc = 0.513273
Epoch 6
Validation prc-auc = 0.473380
Epoch 7
Validation prc-auc = 0.458324
Epoch 8
Validation prc-auc = 0.423794
Epoch 9
Loss = 4.7964e-01, PNorm = 38.1255, GNorm = 4.8585, lr_0 = 9.9743e-04
Validation prc-auc = 0.297343
Epoch 10
Validation prc-auc = 0.255799
Epoch 11
Validation prc-auc = 0.408307
Epoch 12
Validation prc-auc = 0.275899
Epoch 13
Validation prc-auc = 0.242781
Epoch 14
Loss = 3.2761e-01, PNorm = 38.2715, GNorm = 7.1558, lr_0 = 9.8890e-04
Validation prc-auc = 0.255429
Epoch 15
Validation prc-auc = 0.303960
Epoch 16
Validation prc-auc = 0.303469
Epoch 17
Validation prc-auc = 0.261001
Epoch 18
Validation prc-auc = 0.281860
Epoch 19
Loss = 8.2952e-02, PNorm = 38.3829, GNorm = 2.0466, lr_0 = 9.8045e-04
Validation prc-auc = 0.332590
Epoch 20
Validation prc-auc = 0.381933
Epoch 21
Validation prc-auc = 0.306554
Epoch 22
Validation prc-auc = 0.300929
Epoch 23
Validation prc-auc = 0.300137
Epoch 24
Loss = 9.5634e-02, PNorm = 38.4599, GNorm = 3.9483, lr_0 = 9.7207e-04
Validation prc-auc = 0.306119
Epoch 25
Validation prc-auc = 0.306604
Epoch 26
Validation prc-auc = 0.314761
Epoch 27
Validation prc-auc = 0.324760
Epoch 28
Validation prc-auc = 0.309022
Epoch 29
Loss = 6.6148e-02, PNorm = 38.5125, GNorm = 1.9281, lr_0 = 9.6376e-04
Validation prc-auc = 0.299648
Epoch 30
Validation prc-auc = 0.314401
Epoch 31
Validation prc-auc = 0.288531
Epoch 32
Validation prc-auc = 0.337293
Epoch 33
Validation prc-auc = 0.323483
Epoch 34
Loss = 1.6967e-01, PNorm = 38.5539, GNorm = 4.0804, lr_0 = 9.5552e-04
Validation prc-auc = 0.297096
Epoch 35
Validation prc-auc = 0.371109
Epoch 36
Validation prc-auc = 0.300843
Epoch 37
Validation prc-auc = 0.285402
Epoch 38
Validation prc-auc = 0.311672
Epoch 39
Loss = 1.5465e-01, PNorm = 38.6099, GNorm = 7.6860, lr_0 = 9.4735e-04
Validation prc-auc = 0.310920
Epoch 40
Validation prc-auc = 0.339557
Epoch 41
Validation prc-auc = 0.300124
Epoch 42
Validation prc-auc = 0.280137
Epoch 43
Validation prc-auc = 0.349937
Epoch 44
Loss = 8.9488e-02, PNorm = 38.6793, GNorm = 1.3136, lr_0 = 9.3925e-04
Validation prc-auc = 0.341564
Epoch 45
Validation prc-auc = 0.342101
Epoch 46
Validation prc-auc = 0.369398
Epoch 47
Validation prc-auc = 0.361320
Epoch 48
Validation prc-auc = 0.333166
Epoch 49
Loss = 7.4050e-02, PNorm = 38.7478, GNorm = 1.2938, lr_0 = 9.3122e-04
Validation prc-auc = 0.351698
Epoch 50
Validation prc-auc = 0.360217
Epoch 51
Validation prc-auc = 0.368787
Epoch 52
Validation prc-auc = 0.385965
Epoch 53
Validation prc-auc = 0.393193
Epoch 54
Loss = 6.3687e-02, PNorm = 38.8027, GNorm = 4.7395, lr_0 = 9.2326e-04
Validation prc-auc = 0.409929
Epoch 55
Validation prc-auc = 0.413617
Epoch 56
Validation prc-auc = 0.426208
Epoch 57
Validation prc-auc = 0.420778
Epoch 58
Validation prc-auc = 0.421095
Epoch 59
Loss = 2.1571e-02, PNorm = 38.8500, GNorm = 1.1880, lr_0 = 9.1537e-04
Validation prc-auc = 0.433093
Epoch 60
Validation prc-auc = 0.413763
Epoch 61
Validation prc-auc = 0.428428
Epoch 62
Validation prc-auc = 0.434640
Epoch 63
Validation prc-auc = 0.422982
Epoch 64
Loss = 1.4506e-03, PNorm = 38.8860, GNorm = 0.1212, lr_0 = 9.0754e-04
Validation prc-auc = 0.423961
Epoch 65
Validation prc-auc = 0.400322
Epoch 66
Validation prc-auc = 0.352095
Epoch 67
Validation prc-auc = 0.349368
Epoch 68
Validation prc-auc = 0.354464
Epoch 69
Loss = 3.1857e-03, PNorm = 38.9157, GNorm = 0.0921, lr_0 = 8.9978e-04
Validation prc-auc = 0.367592
Epoch 70
Validation prc-auc = 0.367062
Epoch 71
Validation prc-auc = 0.356147
Epoch 72
Validation prc-auc = 0.356033
Epoch 73
Validation prc-auc = 0.348306
Epoch 74
Loss = 5.6100e-03, PNorm = 38.9361, GNorm = 0.3992, lr_0 = 8.9209e-04
Validation prc-auc = 0.348099
Epoch 75
Validation prc-auc = 0.356752
Epoch 76
Validation prc-auc = 0.407048
Epoch 77
Validation prc-auc = 0.388662
Epoch 78
Validation prc-auc = 0.386457
Epoch 79
Loss = 3.7306e-03, PNorm = 38.9518, GNorm = 0.1457, lr_0 = 8.8447e-04
Validation prc-auc = 0.382945
Epoch 80
Validation prc-auc = 0.382988
Epoch 81
Validation prc-auc = 0.383014
Epoch 82
Validation prc-auc = 0.381418
Epoch 83
Validation prc-auc = 0.380128
Epoch 84
Loss = 5.7626e-03, PNorm = 38.9638, GNorm = 0.7363, lr_0 = 8.7691e-04
Validation prc-auc = 0.387637
Epoch 85
Validation prc-auc = 0.390567
Epoch 86
Validation prc-auc = 0.396652
Epoch 87
Validation prc-auc = 0.396166
Epoch 88
Validation prc-auc = 0.397752
Epoch 89
Loss = 7.9338e-03, PNorm = 38.9731, GNorm = 0.0158, lr_0 = 8.6941e-04
Validation prc-auc = 0.401021
Epoch 90
Validation prc-auc = 0.401997
Epoch 91
Validation prc-auc = 0.399886
Epoch 92
Validation prc-auc = 0.399086
Epoch 93
Validation prc-auc = 0.398875
Epoch 94
Loss = 3.1919e-03, PNorm = 38.9800, GNorm = 0.2018, lr_0 = 8.6198e-04
Validation prc-auc = 0.399258
Epoch 95
Validation prc-auc = 0.401257
Epoch 96
Validation prc-auc = 0.394346
Epoch 97
Validation prc-auc = 0.394616
Epoch 98
Validation prc-auc = 0.396407
Epoch 99
Loss = 1.7572e-03, PNorm = 38.9855, GNorm = 0.0573, lr_0 = 8.5461e-04
Validation prc-auc = 0.394226
Epoch 100
Validation prc-auc = 0.392790
Epoch 101
Validation prc-auc = 0.393484
Epoch 102
Validation prc-auc = 0.393865
Epoch 103
Validation prc-auc = 0.393911
Epoch 104
Loss = 1.1456e-03, PNorm = 38.9895, GNorm = 0.0315, lr_0 = 8.4730e-04
Validation prc-auc = 0.394337
Epoch 105
Validation prc-auc = 0.394539
Epoch 106
Validation prc-auc = 0.394829
Epoch 107
Validation prc-auc = 0.394466
Epoch 108
Validation prc-auc = 0.394414
Epoch 109
Loss = 1.0502e-03, PNorm = 38.9928, GNorm = 0.0242, lr_0 = 8.4006e-04
Validation prc-auc = 0.396430
Epoch 110
Validation prc-auc = 0.396196
Epoch 111
Validation prc-auc = 0.392367
Epoch 112
Validation prc-auc = 0.392200
Epoch 113
Validation prc-auc = 0.393905
Epoch 114
Loss = 2.4441e-03, PNorm = 38.9968, GNorm = 0.0782, lr_0 = 8.3288e-04
Validation prc-auc = 0.393657
Epoch 115
Validation prc-auc = 0.393398
Epoch 116
Validation prc-auc = 0.396070
Epoch 117
Validation prc-auc = 0.396052
Epoch 118
Validation prc-auc = 0.397140
Epoch 119
Loss = 1.5164e-03, PNorm = 39.0008, GNorm = 0.0722, lr_0 = 8.2576e-04
Validation prc-auc = 0.397624
Epoch 120
Validation prc-auc = 0.397960
Epoch 121
Validation prc-auc = 0.397765
Epoch 122
Validation prc-auc = 0.397982
Epoch 123
Validation prc-auc = 0.397795
Epoch 124
Loss = 3.3197e-03, PNorm = 39.0054, GNorm = 0.5440, lr_0 = 8.1870e-04
Validation prc-auc = 0.397667
Epoch 125
Validation prc-auc = 0.395850
Epoch 126
Validation prc-auc = 0.396167
Epoch 127
Validation prc-auc = 0.395839
Epoch 128
Validation prc-auc = 0.396065
Epoch 129
Loss = 1.4079e-03, PNorm = 39.0097, GNorm = 0.0301, lr_0 = 8.1170e-04
Validation prc-auc = 0.396085
Epoch 130
Validation prc-auc = 0.396694
Epoch 131
Validation prc-auc = 0.397167
Epoch 132
Validation prc-auc = 0.396954
Epoch 133
Validation prc-auc = 0.396956
Epoch 134
Loss = 7.1858e-04, PNorm = 39.0133, GNorm = 0.0180, lr_0 = 8.0476e-04
Validation prc-auc = 0.397201
Epoch 135
Validation prc-auc = 0.397179
Epoch 136
Validation prc-auc = 0.396585
Epoch 137
Validation prc-auc = 0.396585
Epoch 138
Validation prc-auc = 0.396585
Epoch 139
Loss = 6.3345e-04, PNorm = 39.0163, GNorm = 0.0226, lr_0 = 7.9788e-04
Validation prc-auc = 0.396700
Epoch 140
Validation prc-auc = 0.396087
Epoch 141
Validation prc-auc = 0.396388
Epoch 142
Validation prc-auc = 0.396278
Epoch 143
Validation prc-auc = 0.396278
Epoch 144
Loss = 8.6816e-04, PNorm = 39.0195, GNorm = 0.0332, lr_0 = 7.9106e-04
Validation prc-auc = 0.396278
Epoch 145
Validation prc-auc = 0.396278
Epoch 146
Validation prc-auc = 0.396278
Epoch 147
Validation prc-auc = 0.396278
Epoch 148
Validation prc-auc = 0.396524
Epoch 149
Loss = 6.3575e-04, PNorm = 39.0231, GNorm = 0.0243, lr_0 = 7.8430e-04
Validation prc-auc = 0.396524
Epoch 150
Validation prc-auc = 0.396524
Epoch 151
Validation prc-auc = 0.396462
Epoch 152
Validation prc-auc = 0.396516
Epoch 153
Validation prc-auc = 0.396386
Epoch 154
Loss = 8.3346e-04, PNorm = 39.0264, GNorm = 0.0348, lr_0 = 7.7759e-04
Validation prc-auc = 0.396199
Epoch 155
Validation prc-auc = 0.396387
Epoch 156
Validation prc-auc = 0.395808
Epoch 157
Validation prc-auc = 0.395921
Epoch 158
Validation prc-auc = 0.395897
Epoch 159
Loss = 1.2247e-03, PNorm = 39.0300, GNorm = 0.0423, lr_0 = 7.7095e-04
Validation prc-auc = 0.395897
Epoch 160
Validation prc-auc = 0.396092
Epoch 161
Validation prc-auc = 0.395865
Epoch 162
Validation prc-auc = 0.395865
Epoch 163
Validation prc-auc = 0.395649
Epoch 164
Loss = 7.0691e-04, PNorm = 39.0333, GNorm = 0.0253, lr_0 = 7.6436e-04
Validation prc-auc = 0.396092
Epoch 165
Validation prc-auc = 0.396201
Epoch 166
Validation prc-auc = 0.396560
Epoch 167
Validation prc-auc = 0.396365
Epoch 168
Validation prc-auc = 0.396139
Epoch 169
Loss = 6.2178e-04, PNorm = 39.0363, GNorm = 0.0109, lr_0 = 7.5782e-04
Validation prc-auc = 0.395901
Epoch 170
Validation prc-auc = 0.395992
Epoch 171
Validation prc-auc = 0.395875
Epoch 172
Validation prc-auc = 0.395671
Epoch 173
Validation prc-auc = 0.395671
Epoch 174
Loss = 9.0145e-04, PNorm = 39.0397, GNorm = 0.0435, lr_0 = 7.5134e-04
Validation prc-auc = 0.395559
Epoch 175
Validation prc-auc = 0.396549
Epoch 176
Validation prc-auc = 0.396661
Epoch 177
Validation prc-auc = 0.396992
Epoch 178
Validation prc-auc = 0.396018
Epoch 179
Loss = 7.3672e-04, PNorm = 39.0431, GNorm = 0.0350, lr_0 = 7.4492e-04
Validation prc-auc = 0.396261
Epoch 180
Validation prc-auc = 0.396694
Epoch 181
Validation prc-auc = 0.396694
Epoch 182
Validation prc-auc = 0.396490
Epoch 183
Validation prc-auc = 0.396490
Epoch 184
Loss = 6.1572e-04, PNorm = 39.0466, GNorm = 0.0475, lr_0 = 7.3855e-04
Validation prc-auc = 0.396610
Epoch 185
Validation prc-auc = 0.396610
Epoch 186
Validation prc-auc = 0.396482
Epoch 187
Validation prc-auc = 0.396482
Epoch 188
Validation prc-auc = 0.396592
Epoch 189
Loss = 1.3109e-03, PNorm = 39.0507, GNorm = 0.0183, lr_0 = 7.3224e-04
Validation prc-auc = 0.396472
Epoch 190
Validation prc-auc = 0.396241
Epoch 191
Validation prc-auc = 0.396132
Epoch 192
Validation prc-auc = 0.396132
Epoch 193
Validation prc-auc = 0.396326
Epoch 194
Loss = 6.9203e-04, PNorm = 39.0545, GNorm = 0.0188, lr_0 = 7.2598e-04
Validation prc-auc = 0.396326
Epoch 195
Validation prc-auc = 0.395979
Epoch 196
Validation prc-auc = 0.396107
Epoch 197
Validation prc-auc = 0.396069
Epoch 198
Validation prc-auc = 0.396200
Epoch 199
Loss = 7.3059e-04, PNorm = 39.0578, GNorm = 0.0179, lr_0 = 7.1977e-04
Validation prc-auc = 0.396012
Epoch 200
Validation prc-auc = 0.396238
Epoch 201
Validation prc-auc = 0.396474
Epoch 202
Validation prc-auc = 0.396720
Epoch 203
Validation prc-auc = 0.396943
Epoch 204
Loss = 7.0220e-04, PNorm = 39.0610, GNorm = 0.0125, lr_0 = 7.1362e-04
Validation prc-auc = 0.397199
Epoch 205
Validation prc-auc = 0.397647
Epoch 206
Validation prc-auc = 0.397647
Epoch 207
Validation prc-auc = 0.397446
Epoch 208
Validation prc-auc = 0.397082
Epoch 209
Loss = 4.4974e-04, PNorm = 39.0644, GNorm = 0.0173, lr_0 = 7.0752e-04
Validation prc-auc = 0.397082
Epoch 210
Validation prc-auc = 0.397082
Epoch 211
Validation prc-auc = 0.397329
Epoch 212
Validation prc-auc = 0.397190
Epoch 213
Validation prc-auc = 0.397329
Epoch 214
Loss = 8.2208e-04, PNorm = 39.0679, GNorm = 0.1085, lr_0 = 7.0147e-04
Validation prc-auc = 0.397215
Epoch 215
Validation prc-auc = 0.397334
Epoch 216
Validation prc-auc = 0.397306
Epoch 217
Validation prc-auc = 0.398699
Epoch 218
Validation prc-auc = 0.398699
Epoch 219
Loss = 6.6558e-04, PNorm = 39.0713, GNorm = 0.0350, lr_0 = 6.9548e-04
Validation prc-auc = 0.398699
Epoch 220
Validation prc-auc = 0.398911
Epoch 221
Validation prc-auc = 0.397552
Epoch 222
Validation prc-auc = 0.397661
Epoch 223
Validation prc-auc = 0.397473
Epoch 224
Loss = 5.9814e-04, PNorm = 39.0747, GNorm = 0.0142, lr_0 = 6.8953e-04
Validation prc-auc = 0.397587
Epoch 225
Validation prc-auc = 0.397587
Epoch 226
Validation prc-auc = 0.397329
Epoch 227
Validation prc-auc = 0.397329
Epoch 228
Validation prc-auc = 0.397190
Epoch 229
Loss = 7.2755e-04, PNorm = 39.0779, GNorm = 0.0997, lr_0 = 6.8364e-04
Validation prc-auc = 0.397190
Epoch 230
Validation prc-auc = 0.397055
Epoch 231
Validation prc-auc = 0.396941
Epoch 232
Validation prc-auc = 0.396721
Epoch 233
Validation prc-auc = 0.396721
Epoch 234
Loss = 4.8488e-04, PNorm = 39.0812, GNorm = 0.0127, lr_0 = 6.7779e-04
Validation prc-auc = 0.396474
Epoch 235
Validation prc-auc = 0.396474
Epoch 236
Validation prc-auc = 0.396474
Epoch 237
Validation prc-auc = 0.396675
Epoch 238
Validation prc-auc = 0.396675
Epoch 239
Loss = 6.4619e-04, PNorm = 39.0843, GNorm = 0.0331, lr_0 = 6.7200e-04
Validation prc-auc = 0.396474
Epoch 240
Validation prc-auc = 0.396474
Epoch 241
Validation prc-auc = 0.396474
Epoch 242
Validation prc-auc = 0.396474
Epoch 243
Validation prc-auc = 0.396720
Epoch 244
Loss = 5.8829e-04, PNorm = 39.0873, GNorm = 0.0138, lr_0 = 6.6625e-04
Validation prc-auc = 0.396605
Epoch 245
Validation prc-auc = 0.396719
Epoch 246
Validation prc-auc = 0.396836
Epoch 247
Validation prc-auc = 0.396605
Epoch 248
Validation prc-auc = 0.396494
Epoch 249
Loss = 4.9055e-04, PNorm = 39.0909, GNorm = 0.0115, lr_0 = 6.6056e-04
Validation prc-auc = 0.396928
Epoch 250
Validation prc-auc = 0.397130
Epoch 251
Validation prc-auc = 0.397021
Epoch 252
Validation prc-auc = 0.397021
Epoch 253
Validation prc-auc = 0.396833
Epoch 254
Loss = 4.8793e-04, PNorm = 39.0946, GNorm = 0.0137, lr_0 = 6.5491e-04
Validation prc-auc = 0.397081
Epoch 255
Validation prc-auc = 0.397658
Epoch 256
Validation prc-auc = 0.397515
Epoch 257
Validation prc-auc = 0.397632
Epoch 258
Validation prc-auc = 0.397515
Epoch 259
Loss = 4.6276e-04, PNorm = 39.0980, GNorm = 0.0107, lr_0 = 6.4931e-04
Validation prc-auc = 0.397527
Epoch 260
Validation prc-auc = 0.397527
Epoch 261
Validation prc-auc = 0.397527
Epoch 262
Validation prc-auc = 0.397388
Epoch 263
Validation prc-auc = 0.396932
Epoch 264
Loss = 1.0059e-03, PNorm = 39.1010, GNorm = 0.0463, lr_0 = 6.4376e-04
Validation prc-auc = 0.397178
Epoch 265
Validation prc-auc = 0.396953
Epoch 266
Validation prc-auc = 0.396818
Epoch 267
Validation prc-auc = 0.396370
Epoch 268
Validation prc-auc = 0.396370
Epoch 269
Loss = 6.1339e-04, PNorm = 39.1043, GNorm = 0.0286, lr_0 = 6.3826e-04
Validation prc-auc = 0.397941
Epoch 270
Validation prc-auc = 0.397941
Epoch 271
Validation prc-auc = 0.397704
Epoch 272
Validation prc-auc = 0.396134
Epoch 273
Validation prc-auc = 0.396003
Epoch 274
Loss = 3.8384e-04, PNorm = 39.1072, GNorm = 0.0141, lr_0 = 6.3280e-04
Validation prc-auc = 0.396003
Epoch 275
Validation prc-auc = 0.395808
Epoch 276
Validation prc-auc = 0.395920
Epoch 277
Validation prc-auc = 0.395920
Epoch 278
Validation prc-auc = 0.395808
Epoch 279
Loss = 9.0191e-04, PNorm = 39.1097, GNorm = 0.0536, lr_0 = 6.2739e-04
Validation prc-auc = 0.396857
Epoch 280
Validation prc-auc = 0.396903
Epoch 281
Validation prc-auc = 0.396775
Epoch 282
Validation prc-auc = 0.396775
Epoch 283
Validation prc-auc = 0.397083
Epoch 284
Loss = 5.0021e-04, PNorm = 39.1123, GNorm = 0.0305, lr_0 = 6.2203e-04
Validation prc-auc = 0.397083
Epoch 285
Validation prc-auc = 0.397083
Epoch 286
Validation prc-auc = 0.397083
Epoch 287
Validation prc-auc = 0.397083
Epoch 288
Validation prc-auc = 0.397083
Epoch 289
Loss = 4.2460e-04, PNorm = 39.1154, GNorm = 0.0121, lr_0 = 6.1671e-04
Validation prc-auc = 0.396857
Epoch 290
Validation prc-auc = 0.397044
Epoch 291
Validation prc-auc = 0.397370
Epoch 292
Validation prc-auc = 0.397370
Epoch 293
Validation prc-auc = 0.396096
Epoch 294
Loss = 7.6522e-04, PNorm = 39.1192, GNorm = 0.0085, lr_0 = 6.1144e-04
Validation prc-auc = 0.396558
Epoch 295
Validation prc-auc = 0.396617
Epoch 296
Validation prc-auc = 0.396617
Epoch 297
Validation prc-auc = 0.396617
Epoch 298
Validation prc-auc = 0.396994
Epoch 299
Loss = 2.8733e-04, PNorm = 39.1229, GNorm = 0.0149, lr_0 = 6.0621e-04
Validation prc-auc = 0.396994
Model 0 best validation prc-auc = 0.543716 on epoch 4
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.618875
Ensemble test prc-auc = 0.618875
Fold 9
Splitting data with seed 9
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=1200, out_features=1800, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.0, inplace=False)
    (4): Linear(in_features=1800, out_features=1, bias=True)
  )
)
Number of parameters = 2,163,601
Moving model to cuda
Epoch 0
Validation prc-auc = 0.273706
Epoch 1
Validation prc-auc = 0.306313
Epoch 2
Validation prc-auc = 0.447663
Epoch 3
Validation prc-auc = 0.519970
Epoch 4
Loss = 5.0087e-01, PNorm = 38.0034, GNorm = 13.1865, lr_0 = 6.5000e-04
Validation prc-auc = 0.504872
Epoch 5
Validation prc-auc = 0.494768
Epoch 6
Validation prc-auc = 0.527262
Epoch 7
Validation prc-auc = 0.505269
Epoch 8
Validation prc-auc = 0.422466
Epoch 9
Loss = 1.7277e-01, PNorm = 38.1268, GNorm = 7.0229, lr_0 = 9.9743e-04
Validation prc-auc = 0.379264
Epoch 10
Validation prc-auc = 0.369852
Epoch 11
Validation prc-auc = 0.397713
Epoch 12
Validation prc-auc = 0.356143
Epoch 13
Validation prc-auc = 0.348937
Epoch 14
Loss = 4.2108e-02, PNorm = 38.2546, GNorm = 3.6626, lr_0 = 9.8890e-04
Validation prc-auc = 0.363883
Epoch 15
Validation prc-auc = 0.335580
Epoch 16
Validation prc-auc = 0.300182
Epoch 17
Validation prc-auc = 0.329300
Epoch 18
Validation prc-auc = 0.293941
Epoch 19
Loss = 1.0862e-01, PNorm = 38.3456, GNorm = 5.3118, lr_0 = 9.8045e-04
Validation prc-auc = 0.349072
Epoch 20
Validation prc-auc = 0.398874
Epoch 21
Validation prc-auc = 0.376853
Epoch 22
Validation prc-auc = 0.377783
Epoch 23
Validation prc-auc = 0.331036
Epoch 24
Loss = 1.1808e-01, PNorm = 38.4144, GNorm = 5.3456, lr_0 = 9.7207e-04
Validation prc-auc = 0.345340
Epoch 25
Validation prc-auc = 0.404216
Epoch 26
Validation prc-auc = 0.363589
Epoch 27
Validation prc-auc = 0.330014
Epoch 28
Validation prc-auc = 0.267669
Epoch 29
Loss = 1.6556e-01, PNorm = 38.4726, GNorm = 8.7476, lr_0 = 9.6376e-04
Validation prc-auc = 0.253123
Epoch 30
Validation prc-auc = 0.256780
Epoch 31
Validation prc-auc = 0.324474
Epoch 32
Validation prc-auc = 0.325367
Epoch 33
Validation prc-auc = 0.389564
Epoch 34
Loss = 3.0082e-02, PNorm = 38.5253, GNorm = 3.4112, lr_0 = 9.5552e-04
Validation prc-auc = 0.415629
Epoch 35
Validation prc-auc = 0.356409
Epoch 36
Validation prc-auc = 0.352464
Epoch 37
Validation prc-auc = 0.345854
Epoch 38
Validation prc-auc = 0.344987
Epoch 39
Loss = 4.2904e-02, PNorm = 38.5719, GNorm = 1.6891, lr_0 = 9.4735e-04
Validation prc-auc = 0.337477
Epoch 40
Validation prc-auc = 0.315275
Epoch 41
Validation prc-auc = 0.302859
Epoch 42
Validation prc-auc = 0.309606
Epoch 43
Validation prc-auc = 0.392268
Epoch 44
Loss = 7.6622e-02, PNorm = 38.6093, GNorm = 1.3427, lr_0 = 9.3925e-04
Validation prc-auc = 0.381574
Epoch 45
Validation prc-auc = 0.326306
Epoch 46
Validation prc-auc = 0.357842
Epoch 47
Validation prc-auc = 0.397826
Epoch 48
Validation prc-auc = 0.388344
Epoch 49
Loss = 1.4231e-01, PNorm = 38.6518, GNorm = 1.8863, lr_0 = 9.3122e-04
Validation prc-auc = 0.349330
Epoch 50
Validation prc-auc = 0.362085
Epoch 51
Validation prc-auc = 0.358247
Epoch 52
Validation prc-auc = 0.364024
Epoch 53
Validation prc-auc = 0.355609
Epoch 54
Loss = 6.1658e-02, PNorm = 38.6925, GNorm = 5.3947, lr_0 = 9.2326e-04
Validation prc-auc = 0.349349
Epoch 55
Validation prc-auc = 0.338398
Epoch 56
Validation prc-auc = 0.334311
Epoch 57
Validation prc-auc = 0.349117
Epoch 58
Validation prc-auc = 0.321123
Epoch 59
Loss = 4.0452e-02, PNorm = 38.7353, GNorm = 3.7146, lr_0 = 9.1537e-04
Validation prc-auc = 0.352734
Epoch 60
Validation prc-auc = 0.340453
Epoch 61
Validation prc-auc = 0.356220
Epoch 62
Validation prc-auc = 0.367677
Epoch 63
Validation prc-auc = 0.415955
Epoch 64
Loss = 3.6218e-02, PNorm = 38.7728, GNorm = 2.0444, lr_0 = 9.0754e-04
Validation prc-auc = 0.428539
Epoch 65
Validation prc-auc = 0.401001
Epoch 66
Validation prc-auc = 0.402518
Epoch 67
Validation prc-auc = 0.320224
Epoch 68
Validation prc-auc = 0.312387
Epoch 69
Loss = 8.0552e-03, PNorm = 38.8143, GNorm = 0.6985, lr_0 = 8.9978e-04
Validation prc-auc = 0.314638
Epoch 70
Validation prc-auc = 0.316553
Epoch 71
Validation prc-auc = 0.339791
Epoch 72
Validation prc-auc = 0.338442
Epoch 73
Validation prc-auc = 0.338512
Epoch 74
Loss = 8.1529e-03, PNorm = 38.8450, GNorm = 0.2486, lr_0 = 8.9209e-04
Validation prc-auc = 0.371232
Epoch 75
Validation prc-auc = 0.377598
Epoch 76
Validation prc-auc = 0.388338
Epoch 77
Validation prc-auc = 0.386769
Epoch 78
Validation prc-auc = 0.379677
Epoch 79
Loss = 1.4823e-02, PNorm = 38.8726, GNorm = 0.5385, lr_0 = 8.8447e-04
Validation prc-auc = 0.322333
Epoch 80
Validation prc-auc = 0.331835
Epoch 81
Validation prc-auc = 0.339670
Epoch 82
Validation prc-auc = 0.372297
Epoch 83
Validation prc-auc = 0.383810
Epoch 84
Loss = 2.7829e-03, PNorm = 38.8956, GNorm = 0.0479, lr_0 = 8.7691e-04
Validation prc-auc = 0.387609
Epoch 85
Validation prc-auc = 0.389969
Epoch 86
Validation prc-auc = 0.399298
Epoch 87
Validation prc-auc = 0.402775
Epoch 88
Validation prc-auc = 0.349044
Epoch 89
Loss = 5.2753e-03, PNorm = 38.9108, GNorm = 0.2813, lr_0 = 8.6941e-04
Validation prc-auc = 0.351496
Epoch 90
Validation prc-auc = 0.345008
Epoch 91
Validation prc-auc = 0.346647
Epoch 92
Validation prc-auc = 0.335913
Epoch 93
Validation prc-auc = 0.329966
Epoch 94
Loss = 1.5756e-03, PNorm = 38.9199, GNorm = 0.1308, lr_0 = 8.6198e-04
Validation prc-auc = 0.329042
Epoch 95
Validation prc-auc = 0.325012
Epoch 96
Validation prc-auc = 0.328152
Epoch 97
Validation prc-auc = 0.326930
Epoch 98
Validation prc-auc = 0.326133
Epoch 99
Loss = 1.5650e-03, PNorm = 38.9281, GNorm = 0.0496, lr_0 = 8.5461e-04
Validation prc-auc = 0.315114
Epoch 100
Validation prc-auc = 0.321034
Epoch 101
Validation prc-auc = 0.323017
Epoch 102
Validation prc-auc = 0.322937
Epoch 103
Validation prc-auc = 0.326640
Epoch 104
Loss = 1.0048e-03, PNorm = 38.9336, GNorm = 0.0480, lr_0 = 8.4730e-04
Validation prc-auc = 0.331439
Epoch 105
Validation prc-auc = 0.333131
Epoch 106
Validation prc-auc = 0.337856
Epoch 107
Validation prc-auc = 0.336498
Epoch 108
Validation prc-auc = 0.344478
Epoch 109
Loss = 3.1275e-03, PNorm = 38.9384, GNorm = 0.6872, lr_0 = 8.4006e-04
Validation prc-auc = 0.345056
Epoch 110
Validation prc-auc = 0.349882
Epoch 111
Validation prc-auc = 0.349921
Epoch 112
Validation prc-auc = 0.402798
Epoch 113
Validation prc-auc = 0.401255
Epoch 114
Loss = 9.0019e-04, PNorm = 38.9431, GNorm = 0.0541, lr_0 = 8.3288e-04
Validation prc-auc = 0.401566
Epoch 115
Validation prc-auc = 0.401684
Epoch 116
Validation prc-auc = 0.399490
Epoch 117
Validation prc-auc = 0.348439
Epoch 118
Validation prc-auc = 0.347124
Epoch 119
Loss = 1.4266e-03, PNorm = 38.9475, GNorm = 0.0491, lr_0 = 8.2576e-04
Validation prc-auc = 0.348870
Epoch 120
Validation prc-auc = 0.348622
Epoch 121
Validation prc-auc = 0.348750
Epoch 122
Validation prc-auc = 0.399767
Epoch 123
Validation prc-auc = 0.399466
Epoch 124
Loss = 5.6805e-04, PNorm = 38.9523, GNorm = 0.0193, lr_0 = 8.1870e-04
Validation prc-auc = 0.399215
Epoch 125
Validation prc-auc = 0.398756
Epoch 126
Validation prc-auc = 0.398891
Epoch 127
Validation prc-auc = 0.398767
Epoch 128
Validation prc-auc = 0.398830
Epoch 129
Loss = 5.4912e-04, PNorm = 38.9563, GNorm = 0.0134, lr_0 = 8.1170e-04
Validation prc-auc = 0.399008
Epoch 130
Validation prc-auc = 0.398383
Epoch 131
Validation prc-auc = 0.397342
Epoch 132
Validation prc-auc = 0.396872
Epoch 133
Validation prc-auc = 0.396279
Epoch 134
Loss = 8.3629e-04, PNorm = 38.9595, GNorm = 0.0259, lr_0 = 8.0476e-04
Validation prc-auc = 0.396138
Epoch 135
Validation prc-auc = 0.395932
Epoch 136
Validation prc-auc = 0.394565
Epoch 137
Validation prc-auc = 0.394400
Epoch 138
Validation prc-auc = 0.394371
Epoch 139
Loss = 7.1191e-04, PNorm = 38.9624, GNorm = 0.0277, lr_0 = 7.9788e-04
Validation prc-auc = 0.394541
Epoch 140
Validation prc-auc = 0.394541
Epoch 141
Validation prc-auc = 0.399213
Epoch 142
Validation prc-auc = 0.412810
Epoch 143
Validation prc-auc = 0.412861
Epoch 144
Loss = 6.9884e-04, PNorm = 38.9650, GNorm = 0.0250, lr_0 = 7.9106e-04
Validation prc-auc = 0.412140
Epoch 145
Validation prc-auc = 0.410818
Epoch 146
Validation prc-auc = 0.411004
Epoch 147
Validation prc-auc = 0.412845
Epoch 148
Validation prc-auc = 0.412851
Epoch 149
Loss = 8.2650e-04, PNorm = 38.9678, GNorm = 0.0566, lr_0 = 7.8430e-04
Validation prc-auc = 0.413060
Epoch 150
Validation prc-auc = 0.405520
Epoch 151
Validation prc-auc = 0.405520
Epoch 152
Validation prc-auc = 0.399929
Epoch 153
Validation prc-auc = 0.399789
Epoch 154
Loss = 1.0890e-03, PNorm = 38.9716, GNorm = 0.0137, lr_0 = 7.7759e-04
Validation prc-auc = 0.400330
Epoch 155
Validation prc-auc = 0.393590
Epoch 156
Validation prc-auc = 0.394945
Epoch 157
Validation prc-auc = 0.394945
Epoch 158
Validation prc-auc = 0.394610
Epoch 159
Loss = 5.3980e-04, PNorm = 38.9761, GNorm = 0.0307, lr_0 = 7.7095e-04
Validation prc-auc = 0.394550
Epoch 160
Validation prc-auc = 0.394390
Epoch 161
Validation prc-auc = 0.396023
Epoch 162
Validation prc-auc = 0.396023
Epoch 163
Validation prc-auc = 0.400865
Epoch 164
Loss = 4.9197e-04, PNorm = 38.9796, GNorm = 0.0118, lr_0 = 7.6436e-04
Validation prc-auc = 0.406680
Epoch 165
Validation prc-auc = 0.406680
Epoch 166
Validation prc-auc = 0.414172
Epoch 167
Validation prc-auc = 0.413955
Epoch 168
Validation prc-auc = 0.414164
Epoch 169
Loss = 3.6867e-04, PNorm = 38.9823, GNorm = 0.0103, lr_0 = 7.5782e-04
Validation prc-auc = 0.414274
Epoch 170
Validation prc-auc = 0.414274
Epoch 171
Validation prc-auc = 0.414540
Epoch 172
Validation prc-auc = 0.407001
Epoch 173
Validation prc-auc = 0.401305
Epoch 174
Loss = 5.3038e-04, PNorm = 38.9848, GNorm = 0.0197, lr_0 = 7.5134e-04
Validation prc-auc = 0.346883
Epoch 175
Validation prc-auc = 0.347309
Epoch 176
Validation prc-auc = 0.347100
Epoch 177
Validation prc-auc = 0.347158
Epoch 178
Validation prc-auc = 0.345467
Epoch 179
Loss = 1.2130e-03, PNorm = 38.9873, GNorm = 0.0773, lr_0 = 7.4492e-04
Validation prc-auc = 0.345643
Epoch 180
Validation prc-auc = 0.345643
Epoch 181
Validation prc-auc = 0.345606
Epoch 182
Validation prc-auc = 0.345606
Epoch 183
Validation prc-auc = 0.345548
Epoch 184
Loss = 6.1189e-04, PNorm = 38.9898, GNorm = 0.0122, lr_0 = 7.3855e-04
Validation prc-auc = 0.345475
Epoch 185
Validation prc-auc = 0.345417
Epoch 186
Validation prc-auc = 0.363248
Epoch 187
Validation prc-auc = 0.363072
Epoch 188
Validation prc-auc = 0.412963
Epoch 189
Loss = 3.4994e-04, PNorm = 38.9930, GNorm = 0.0190, lr_0 = 7.3224e-04
Validation prc-auc = 0.412963
Epoch 190
Validation prc-auc = 0.412856
Epoch 191
Validation prc-auc = 0.412856
Epoch 192
Validation prc-auc = 0.412261
Epoch 193
Validation prc-auc = 0.412639
Epoch 194
Loss = 3.7556e-04, PNorm = 38.9961, GNorm = 0.0114, lr_0 = 7.2598e-04
Validation prc-auc = 0.412639
Epoch 195
Validation prc-auc = 0.412639
Epoch 196
Validation prc-auc = 0.412697
Epoch 197
Validation prc-auc = 0.412636
Epoch 198
Validation prc-auc = 0.404931
Epoch 199
Loss = 3.2981e-04, PNorm = 38.9996, GNorm = 0.0107, lr_0 = 7.1977e-04
Validation prc-auc = 0.404772
Epoch 200
Validation prc-auc = 0.404772
Epoch 201
Validation prc-auc = 0.406679
Epoch 202
Validation prc-auc = 0.400925
Epoch 203
Validation prc-auc = 0.401037
Epoch 204
Loss = 3.6054e-04, PNorm = 39.0026, GNorm = 0.0137, lr_0 = 7.1362e-04
Validation prc-auc = 0.401037
Epoch 205
Validation prc-auc = 0.406791
Epoch 206
Validation prc-auc = 0.401037
Epoch 207
Validation prc-auc = 0.400977
Epoch 208
Validation prc-auc = 0.400977
Epoch 209
Loss = 4.6700e-04, PNorm = 39.0060, GNorm = 0.0130, lr_0 = 7.0752e-04
Validation prc-auc = 0.400977
Epoch 210
Validation prc-auc = 0.350977
Epoch 211
Validation prc-auc = 0.350822
Epoch 212
Validation prc-auc = 0.356576
Epoch 213
Validation prc-auc = 0.406576
Epoch 214
Loss = 4.1109e-04, PNorm = 39.0095, GNorm = 0.0111, lr_0 = 7.0147e-04
Validation prc-auc = 0.406576
Epoch 215
Validation prc-auc = 0.406576
Epoch 216
Validation prc-auc = 0.406464
Epoch 217
Validation prc-auc = 0.356619
Epoch 218
Validation prc-auc = 0.356679
Epoch 219
Loss = 3.1952e-04, PNorm = 39.0129, GNorm = 0.0125, lr_0 = 6.9548e-04
Validation prc-auc = 0.356679
Epoch 220
Validation prc-auc = 0.356679
Epoch 221
Validation prc-auc = 0.356679
Epoch 222
Validation prc-auc = 0.356791
Epoch 223
Validation prc-auc = 0.356791
Epoch 224
Loss = 5.5180e-04, PNorm = 39.0158, GNorm = 0.0156, lr_0 = 6.8953e-04
Validation prc-auc = 0.356570
Epoch 225
Validation prc-auc = 0.356461
Epoch 226
Validation prc-auc = 0.356570
Epoch 227
Validation prc-auc = 0.356570
Epoch 228
Validation prc-auc = 0.356631
Epoch 229
Loss = 5.5322e-04, PNorm = 39.0190, GNorm = 0.0280, lr_0 = 6.8364e-04
Validation prc-auc = 0.356631
Epoch 230
Validation prc-auc = 0.356631
Epoch 231
Validation prc-auc = 0.356631
Epoch 232
Validation prc-auc = 0.356525
Epoch 233
Validation prc-auc = 0.356631
Epoch 234
Loss = 4.8397e-04, PNorm = 39.0229, GNorm = 0.0148, lr_0 = 6.7779e-04
Validation prc-auc = 0.356631
Epoch 235
Validation prc-auc = 0.364171
Epoch 236
Validation prc-auc = 0.364392
Epoch 237
Validation prc-auc = 0.364392
Epoch 238
Validation prc-auc = 0.364238
Epoch 239
Loss = 4.0582e-04, PNorm = 39.0266, GNorm = 0.0123, lr_0 = 6.7200e-04
Validation prc-auc = 0.364297
Epoch 240
Validation prc-auc = 0.364297
Epoch 241
Validation prc-auc = 0.364297
Epoch 242
Validation prc-auc = 0.364297
Epoch 243
Validation prc-auc = 0.364392
Epoch 244
Loss = 4.1780e-04, PNorm = 39.0302, GNorm = 0.0108, lr_0 = 6.6625e-04
Validation prc-auc = 0.364392
Epoch 245
Validation prc-auc = 0.364392
Epoch 246
Validation prc-auc = 0.364392
Epoch 247
Validation prc-auc = 0.364392
Epoch 248
Validation prc-auc = 0.364392
Epoch 249
Loss = 4.6722e-04, PNorm = 39.0333, GNorm = 0.0143, lr_0 = 6.6056e-04
Validation prc-auc = 0.364238
Epoch 250
Validation prc-auc = 0.364238
Epoch 251
Validation prc-auc = 0.364238
Epoch 252
Validation prc-auc = 0.364238
Epoch 253
Validation prc-auc = 0.364238
Epoch 254
Loss = 4.9867e-04, PNorm = 39.0363, GNorm = 0.0158, lr_0 = 6.5491e-04
Validation prc-auc = 0.364392
Epoch 255
Validation prc-auc = 0.364392
Epoch 256
Validation prc-auc = 0.356853
Epoch 257
Validation prc-auc = 0.364392
Epoch 258
Validation prc-auc = 0.364392
Epoch 259
Loss = 3.1400e-04, PNorm = 39.0397, GNorm = 0.0121, lr_0 = 6.4931e-04
Validation prc-auc = 0.364238
Epoch 260
Validation prc-auc = 0.364238
Epoch 261
Validation prc-auc = 0.364238
Epoch 262
Validation prc-auc = 0.414238
Epoch 263
Validation prc-auc = 0.413976
Epoch 264
Loss = 3.7880e-04, PNorm = 39.0430, GNorm = 0.0099, lr_0 = 6.4376e-04
Validation prc-auc = 0.413768
Epoch 265
Validation prc-auc = 0.413768
Epoch 266
Validation prc-auc = 0.413976
Epoch 267
Validation prc-auc = 0.414238
Epoch 268
Validation prc-auc = 0.414447
Epoch 269
Loss = 3.8416e-04, PNorm = 39.0467, GNorm = 0.0115, lr_0 = 6.3826e-04
Validation prc-auc = 0.414447
Epoch 270
Validation prc-auc = 0.414239
Epoch 271
Validation prc-auc = 0.414239
Epoch 272
Validation prc-auc = 0.413918
Epoch 273
Validation prc-auc = 0.413809
Epoch 274
Loss = 3.3269e-04, PNorm = 39.0508, GNorm = 0.0136, lr_0 = 6.3280e-04
Validation prc-auc = 0.413809
Epoch 275
Validation prc-auc = 0.413809
Epoch 276
Validation prc-auc = 0.413809
Epoch 277
Validation prc-auc = 0.413809
Epoch 278
Validation prc-auc = 0.413809
Epoch 279
Loss = 3.6198e-04, PNorm = 39.0543, GNorm = 0.0147, lr_0 = 6.2739e-04
Validation prc-auc = 0.413918
Epoch 280
Validation prc-auc = 0.413918
Epoch 281
Validation prc-auc = 0.413918
Epoch 282
Validation prc-auc = 0.413768
Epoch 283
Validation prc-auc = 0.413768
Epoch 284
Loss = 3.5540e-04, PNorm = 39.0578, GNorm = 0.0225, lr_0 = 6.2203e-04
Validation prc-auc = 0.413918
Epoch 285
Validation prc-auc = 0.364126
Epoch 286
Validation prc-auc = 0.364238
Epoch 287
Validation prc-auc = 0.364392
Epoch 288
Validation prc-auc = 0.364507
Epoch 289
Loss = 3.0586e-04, PNorm = 39.0623, GNorm = 0.0082, lr_0 = 6.1671e-04
Validation prc-auc = 0.356968
Epoch 290
Validation prc-auc = 0.357295
Epoch 291
Validation prc-auc = 0.357295
Epoch 292
Validation prc-auc = 0.351541
Epoch 293
Validation prc-auc = 0.357295
Epoch 294
Loss = 4.4309e-04, PNorm = 39.0661, GNorm = 0.0091, lr_0 = 6.1144e-04
Validation prc-auc = 0.357295
Epoch 295
Validation prc-auc = 0.357295
Epoch 296
Validation prc-auc = 0.357513
Epoch 297
Validation prc-auc = 0.357295
Epoch 298
Validation prc-auc = 0.357295
Epoch 299
Loss = 3.6652e-04, PNorm = 39.0705, GNorm = 0.0121, lr_0 = 6.0621e-04
Validation prc-auc = 0.357186
Model 0 best validation prc-auc = 0.527262 on epoch 6
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.447515
Ensemble test prc-auc = 0.447515
10-fold cross validation
	Seed 0 ==> test prc-auc = 0.520706
	Seed 1 ==> test prc-auc = 0.524843
	Seed 2 ==> test prc-auc = 0.643664
	Seed 3 ==> test prc-auc = 0.507854
	Seed 4 ==> test prc-auc = 0.460104
	Seed 5 ==> test prc-auc = 0.474261
	Seed 6 ==> test prc-auc = 0.481591
	Seed 7 ==> test prc-auc = 0.552257
	Seed 8 ==> test prc-auc = 0.618875
	Seed 9 ==> test prc-auc = 0.447515
Overall test prc-auc = 0.523167 +/- 0.062121
Elapsed time = 0:03:04
